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NCID-ZINC04801823

 MMsINC code: MMs02407087
Type: Neutral
Formula: C7H11NS2
SMILES:   SC(=S)N(CC=C)CC=C
InChI:   InChI=1/C7H11NS2/c1-3-5-8(6-4-2)7(9)10/h3-4H,1-2,5-6H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.304 g/mol  logS: -3.1659  SlogP: 1.8751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12965  Sterimol/B1: 2.63907  Sterimol/B2: 2.75329  Sterimol/B3: 3.39123
  Sterimol/B4: 5.05114  Sterimol/L: 11.3112 
 
 Surface and Volume Properties
  Accessible surface: 362.203  Positive charged surface: 169.427  Negative charged surface: 192.776  Volume: 172.375
  Hydrophobic surface: 148.755  Hydrophilic surface: 213.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.