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CHEMBRIDGE-ZINC00285057

 MMsINC code: MMs00601299
Type: Neutral
Formula: C10H12N2S
SMILES:   s1c2cc(N(C)C)ccc2nc1C
InChI:   InChI=1/C10H12N2S/c1-7-11-9-5-4-8(12(2)3)6-10(9)13-7/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -1.98969  SlogP: 2.67072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191323  Sterimol/B1: 2.50742  Sterimol/B2: 2.51344  Sterimol/B3: 3.56061
  Sterimol/B4: 4.52638  Sterimol/L: 12.9714 
 
 Surface and Volume Properties
  Accessible surface: 398.981  Positive charged surface: 268.872  Negative charged surface: 130.109  Volume: 191.25
  Hydrophobic surface: 375.971  Hydrophilic surface: 23.01
 
 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.