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PUBCHEM-ZINC06504984

 MMsINC code: MMs03774072
Type: Neutral
Formula: C9H14N2OS2
SMILES:   s1cc(nc1SCCC(=O)N(C)C)C
InChI:   InChI=1/C9H14N2OS2/c1-7-6-14-9(10-7)13-5-4-8(12)11(2)3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.356 g/mol  logS: -2.13954  SlogP: 2.02192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164533  Sterimol/B1: 2.51216  Sterimol/B2: 2.51405  Sterimol/B3: 3.12142
  Sterimol/B4: 4.03678  Sterimol/L: 15.5676 
 
 Surface and Volume Properties
  Accessible surface: 456.091  Positive charged surface: 298.586  Negative charged surface: 157.505  Volume: 215.25
  Hydrophobic surface: 361.109  Hydrophilic surface: 94.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.