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PUBCHEM-ZINC05658481

 MMsINC code: MMs03338572
Type: Neutral
Formula: C14H10Cl2N4S
SMILES:   Clc1cc(NC(=S)Nc2cc3[nH]ncc3cc2)ccc1Cl
InChI:   InChI=1/C14H10Cl2N4S/c15-11-4-3-9(5-12(11)16)18-14(21)19-10-2-1-8-7-17-20-13(8)6-10/h1-7H,(H,17,20)(H2,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.234 g/mol  logS: -6.21999  SlogP: 4.6786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066366  Sterimol/B1: 2.46372  Sterimol/B2: 3.22919  Sterimol/B3: 4.37251
  Sterimol/B4: 5.72484  Sterimol/L: 16.6359 
 
 Surface and Volume Properties
  Accessible surface: 529.987  Positive charged surface: 241.324  Negative charged surface: 283  Volume: 277.5
  Hydrophobic surface: 385.552  Hydrophilic surface: 144.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.