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CHEMDIV-ZINC04359339

 MMsINC code: MMs00934532
Type: Neutral
Formula: C17H16ClN3O3S2
SMILES:   Clc1sc(cc1)C(=O)N(CCN(C)C)c1sc2c(n1)cc1OCOc1c2
InChI:   InChI=1/C17H16ClN3O3S2/c1-20(2)5-6-21(16(22)13-3-4-15(18)25-13)17-19-10-7-11-12(24-9-23-11)8-14(10)26-17/h3-4,7-8H,5-6,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.918 g/mol  logS: -5.24094  SlogP: 3.9483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342755  Sterimol/B1: 2.24635  Sterimol/B2: 2.29768  Sterimol/B3: 4.15926
  Sterimol/B4: 8.94227  Sterimol/L: 18.6138 
 
 Surface and Volume Properties
  Accessible surface: 607.049  Positive charged surface: 367.543  Negative charged surface: 239.506  Volume: 339.125
  Hydrophobic surface: 492.922  Hydrophilic surface: 114.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00934533
CHEMDIV-ZINC04359339