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CHEMDIV-ZINC04104101

 MMsINC code: MMs00926711
Type: Neutral
Formula: C18H12Cl2N4O2S
SMILES:   Clc1cc(Cl)ccc1Cn1ncc(NC(=O)c2noc(c2)-c2sccc2)c1
InChI:   InChI=1/C18H12Cl2N4O2S/c19-12-4-3-11(14(20)6-12)9-24-10-13(8-21-24)22-18(25)15-7-16(26-23-15)17-2-1-5-27-17/h1-8,10H,9H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.292 g/mol  logS: -5.7384  SlogP: 5.4734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394084  Sterimol/B1: 3.91495  Sterimol/B2: 4.03182  Sterimol/B3: 4.04253
  Sterimol/B4: 4.29748  Sterimol/L: 21.1341 
 
 Surface and Volume Properties
  Accessible surface: 644.582  Positive charged surface: 283.866  Negative charged surface: 360.716  Volume: 349
  Hydrophobic surface: 537.14  Hydrophilic surface: 107.442
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.