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PUBCHEM-ZINC02019991

 MMsINC code: MMs02855542
Type: Neutral
Formula: C8H10N2OS
SMILES:   s1cccc1C1NCCNC1=O
InChI:   InChI=1/C8H10N2OS/c11-8-7(9-3-4-10-8)6-2-1-5-12-6/h1-2,5,7,9H,3-4H2,(H,10,11)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.247 g/mol  logS: -1.25346  SlogP: 0.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13905  Sterimol/B1: 2.97779  Sterimol/B2: 3.36719  Sterimol/B3: 3.53555
  Sterimol/B4: 3.7131  Sterimol/L: 11.3677 
 
 Surface and Volume Properties
  Accessible surface: 354.963  Positive charged surface: 217.634  Negative charged surface: 137.328  Volume: 166.125
  Hydrophobic surface: 273.92  Hydrophilic surface: 81.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.