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APOLLO-ZINC00076610

 MMsINC code: MMs00042373
Type: Neutral
Formula: C10H11NS3
SMILES:   S1CCSC1c1ccc(cc1)C(=S)N
InChI:   InChI=1/C10H11NS3/c11-9(12)7-1-3-8(4-2-7)10-13-5-6-14-10/h1-4,10H,5-6H2,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.403 g/mol  logS: -4.67728  SlogP: 2.8949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421254  Sterimol/B1: 2.49113  Sterimol/B2: 3.45139  Sterimol/B3: 3.78524
  Sterimol/B4: 5.12417  Sterimol/L: 13.5591 
 
 Surface and Volume Properties
  Accessible surface: 432.647  Positive charged surface: 223.668  Negative charged surface: 208.979  Volume: 215.625
  Hydrophobic surface: 226.522  Hydrophilic surface: 206.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.