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CHEMDIV-ZINC03007098

 MMsINC code: MMs00901055
Type: Ionized
Formula: C29H35N4O3S3+
SMILES:   s1c2c(nc1-c1c3CC[NH+](Cc3sc1NC(=O)c1ccc(S(=O)(=O)N(CCCC)CC)c
c1)CC)cccc2
InChI:   InChI=1/C29H34N4O3S3/c1-4-7-17-33(6-3)39(35,36)21-14-12-20(13-15-21)27(34)31-29-26(22-16-18-32(5-2)19-25(22)38-29)28-30-23-10-8-9-11-24(23)37-28/h8-15H,4-7,16-19H2,1-3H3,(H,31,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 583.822 g/mol  logS: -8.48668  SlogP: 5.31507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559755  Sterimol/B1: 2.4579  Sterimol/B2: 5.70661  Sterimol/B3: 6.72883
  Sterimol/B4: 7.64882  Sterimol/L: 21.6649 
 
 Surface and Volume Properties
  Accessible surface: 824.384  Positive charged surface: 513.548  Negative charged surface: 310.836  Volume: 545.875
  Hydrophobic surface: 634.406  Hydrophilic surface: 189.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs00901054
CHEMDIV-ZINC03007098