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PUBCHEM-ZINC04558601

 MMsINC code: MMs03134003
Type: Neutral
Formula: C17H15Cl3N4O4S
SMILES:   ClC(Cl)(Cl)C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)NC(OCc1ccccc1)=O
InChI:   InChI=1/C17H15Cl3N4O4S/c18-17(19,20)14(23-16(25)28-10-11-4-2-1-3-5-11)22-15(29)21-12-6-8-13(9-7-12)24(26)27/h1-9,14H,10H2,(H,23,25)(H2,21,22,29)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=110.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.756 g/mol  logS: -7.74084  SlogP: 5.1902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479391  Sterimol/B1: 2.6849  Sterimol/B2: 3.8468  Sterimol/B3: 4.43884
  Sterimol/B4: 8.74389  Sterimol/L: 19.4385 
 
 Surface and Volume Properties
  Accessible surface: 705.189  Positive charged surface: 266.687  Negative charged surface: 438.502  Volume: 381.875
  Hydrophobic surface: 356.028  Hydrophilic surface: 349.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.