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PUBCHEM-ZINC03007229

 MMsINC code: MMs02978938
Type: Ionized
Formula: C30H35N4O3S3+
SMILES:   s1c2c(nc1-c1c3CC[NH+](Cc3sc1NC(=O)c1ccc(S(=O)(=O)N3CCC(CC3)C
)cc1)C(C)C)cccc2
InChI:   InChI=1/C30H34N4O3S3/c1-19(2)33-15-14-23-26(18-33)39-30(27(23)29-31-24-6-4-5-7-25(24)38-29)32-28(35)21-8-10-22(11-9-21)40(36,37)34-16-12-20(3)13-17-34/h4-11,19-20H,12-18H2,1-3H3,(H,32,35)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 595.833 g/mol  logS: -8.71185  SlogP: 5.31347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442474  Sterimol/B1: 2.56859  Sterimol/B2: 2.5763  Sterimol/B3: 6.27483
  Sterimol/B4: 11.7522  Sterimol/L: 22.5659 
 
 Surface and Volume Properties
  Accessible surface: 877.198  Positive charged surface: 547.515  Negative charged surface: 329.683  Volume: 551.25
  Hydrophobic surface: 690.767  Hydrophilic surface: 186.431
 
 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:


MMs02978937
PUBCHEM-ZINC03007229