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NCID-ZINC01566047

 MMsINC code: MMs02227458
Type: Neutral
Formula: C11H9N3S2
SMILES:   s1ccnc1\N=C\c1ccc(cc1)C(=S)N
InChI:   InChI=1/C11H9N3S2/c12-10(15)9-3-1-8(2-4-9)7-14-11-13-5-6-16-11/h1-7H,(H2,12,15)/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.346 g/mol  logS: -4.0865  SlogP: 2.5279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00593835  Sterimol/B1: 2.25118  Sterimol/B2: 2.46681  Sterimol/B3: 3.32115
  Sterimol/B4: 5.00207  Sterimol/L: 15.956 
 
 Surface and Volume Properties
  Accessible surface: 454.701  Positive charged surface: 231.346  Negative charged surface: 223.355  Volume: 223.25
  Hydrophobic surface: 273.87  Hydrophilic surface: 180.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.