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NCID-ZINC01601560

 MMsINC code: MMs02254459
Type: Tautomer
Formula: C9H12N2S
SMILES:   s1c2c([nH]cc2CN(C)C)cc1
InChI:   InChI=1/C9H12N2S/c1-11(2)6-7-5-10-8-3-4-12-9(7)8/h3-5,10H,6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.275 g/mol  logS: -1.16878  SlogP: 2.5574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104515  Sterimol/B1: 2.42285  Sterimol/B2: 3.2464  Sterimol/B3: 4.17612
  Sterimol/B4: 5.07034  Sterimol/L: 11.254 
 
 Surface and Volume Properties
  Accessible surface: 379.036  Positive charged surface: 256.789  Negative charged surface: 122.246  Volume: 180.125
  Hydrophobic surface: 327.348  Hydrophilic surface: 51.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02254458
NCID-ZINC01601560