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PUBCHEM-ZINC01286664

 MMsINC code: MMs02794626
Type: Neutral
Formula: C12H18N2S
SMILES:   S(CCC(C)C)c1ncnc2c1CCC2
InChI:   InChI=1/C12H18N2S/c1-9(2)6-7-15-12-10-4-3-5-11(10)13-8-14-12/h8-9H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.356 g/mol  logS: -3.75341  SlogP: 3.10344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384549  Sterimol/B1: 2.37453  Sterimol/B2: 2.79344  Sterimol/B3: 3.62985
  Sterimol/B4: 5.83654  Sterimol/L: 14.6713 
 
 Surface and Volume Properties
  Accessible surface: 463.385  Positive charged surface: 342.504  Negative charged surface: 120.88  Volume: 230.125
  Hydrophobic surface: 336.659  Hydrophilic surface: 126.726
 
 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.