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NCID-ZINC05159787

 MMsINC code: MMs02445058
Type: Neutral
Formula: C10H12N2S
SMILES:   S1C(=NCC1C)c1ccc(N)cc1
InChI:   InChI=1/C10H12N2S/c1-7-6-12-10(13-7)8-2-4-9(11)5-3-8/h2-5,7H,6,11H2,1H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=49.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -3.02933  SlogP: 2.1507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311507  Sterimol/B1: 2.43006  Sterimol/B2: 2.97556  Sterimol/B3: 3.59157
  Sterimol/B4: 4.37302  Sterimol/L: 13.4653 
 
 Surface and Volume Properties
  Accessible surface: 401.463  Positive charged surface: 261.098  Negative charged surface: 140.365  Volume: 189.625
  Hydrophobic surface: 269.154  Hydrophilic surface: 132.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.