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NCID-ZINC01635565

 MMsINC code: MMs02279297
Type: Tautomer
Formula: C10H12N2S
SMILES:   S(C)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C10H12N2S/c1-6-4-8-9(5-7(6)2)12-10(11-8)13-3/h4-5H,1-3H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -4.37556  SlogP: 2.90164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199843  Sterimol/B1: 2.3757  Sterimol/B2: 2.51205  Sterimol/B3: 3.00224
  Sterimol/B4: 5.2132  Sterimol/L: 13.0115 
 
 Surface and Volume Properties
  Accessible surface: 401.285  Positive charged surface: 231.025  Negative charged surface: 170.26  Volume: 190.75
  Hydrophobic surface: 306.278  Hydrophilic surface: 95.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02279296
NCID-ZINC01635565