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MAYBRIDGE-ZINC01827502

 MMsINC code: MMs02158141
Type: Tautomer
Formula: C10H10N2S
SMILES:   S(CC=C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C10H10N2S/c1-2-7-13-10-11-8-5-3-4-6-9(8)12-10/h2-6H,1,7H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.27 g/mol  logS: -3.92395  SlogP: 2.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236028  Sterimol/B1: 2.31662  Sterimol/B2: 3.27835  Sterimol/B3: 3.63124
  Sterimol/B4: 4.3335  Sterimol/L: 14.347 
 
 Surface and Volume Properties
  Accessible surface: 407.613  Positive charged surface: 227.555  Negative charged surface: 180.059  Volume: 185.25
  Hydrophobic surface: 261.576  Hydrophilic surface: 146.037
 
 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:


MMs02158140
MAYBRIDGE-ZINC01827502