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OAKWOOD-ZINC04298826

 MMsINC code: MMs02552382
Type: Tautomer
Formula: C7H12N2S
SMILES:   s1ccnc1CNC(C)C
InChI:   InChI=1/C7H12N2S/c1-6(2)9-5-7-8-3-4-10-7/h3-4,6,9H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.253 g/mol  logS: -0.48125  SlogP: 1.9075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873063  Sterimol/B1: 2.36497  Sterimol/B2: 2.85692  Sterimol/B3: 3.38062
  Sterimol/B4: 4.92926  Sterimol/L: 11.7527 
 
 Surface and Volume Properties
  Accessible surface: 363.26  Positive charged surface: 236.192  Negative charged surface: 127.068  Volume: 159.75
  Hydrophobic surface: 285.588  Hydrophilic surface: 77.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02552381
OAKWOOD-ZINC04298826