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PUBCHEM-ZINC06193190

 MMsINC code: MMs03593321
Type: Ionized
Formula: C27H35N4O4S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)Cc1ccc(OC)cc1)NCCC[NH+](CC)C
C
InChI:   InChI=1/C27H34N4O4S/c1-4-30(5-2)12-6-11-28-27(36)31(16-19-7-9-22(33-3)10-8-19)17-21-13-20-14-24-25(35-18-34-24)15-23(20)29-26(21)32/h7-10,13-15H,4-6,11-12,16-18H2,1-3H3,(H,28,36)(H,29,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.667 g/mol  logS: -6.08923  SlogP: 2.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758987  Sterimol/B1: 2.7664  Sterimol/B2: 4.95733  Sterimol/B3: 6.8385
  Sterimol/B4: 11.3088  Sterimol/L: 18.749 
 
 Surface and Volume Properties
  Accessible surface: 855.49  Positive charged surface: 606.459  Negative charged surface: 249.031  Volume: 502.625
  Hydrophobic surface: 617.858  Hydrophilic surface: 237.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03593320
PUBCHEM-ZINC06193190