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NCID-ZINC01682576

 MMsINC code: MMs02316256
Type: Neutral
Formula: C15H12Cl2N4S
SMILES:   Clc1ccc(cc1)\C=N/NC(=S)N\N=C/c1ccc(Cl)cc1
InChI:   InChI=1/C15H12Cl2N4S/c16-13-5-1-11(2-6-13)9-18-20-15(22)21-19-10-12-3-7-14(17)8-4-12/h1-10H,(H2,20,21,22)/b18-9-,19-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.261 g/mol  logS: -5.94069  SlogP: 3.8255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298867  Sterimol/B1: 2.44827  Sterimol/B2: 3.40539  Sterimol/B3: 4.34012
  Sterimol/B4: 4.95552  Sterimol/L: 19.0255 
 
 Surface and Volume Properties
  Accessible surface: 585.368  Positive charged surface: 245.639  Negative charged surface: 339.729  Volume: 302.5
  Hydrophobic surface: 438.185  Hydrophilic surface: 147.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.