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NCID-ZINC05842859

 MMsINC code: MMs02506032
Type: Neutral
Formula: C10H11NS2
SMILES:   S1CC(N=C1SC)c1ccccc1
InChI:   InChI=1/C10H11NS2/c1-12-10-11-9(7-13-10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.337 g/mol  logS: -4.02908  SlogP: 3.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14797  Sterimol/B1: 2.4439  Sterimol/B2: 2.53672  Sterimol/B3: 4.31467
  Sterimol/B4: 6.18192  Sterimol/L: 11.6525 
 
 Surface and Volume Properties
  Accessible surface: 410.895  Positive charged surface: 208.136  Negative charged surface: 202.759  Volume: 198
  Hydrophobic surface: 308.511  Hydrophilic surface: 102.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.