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CHEMBLOCK-ZINC04686995

 MMsINC code: MMs00569047
Type: Neutral
Formula: C15H13ClN2O5S
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(NC(=O)Cc1sccc1)CC(O)=O
InChI:   InChI=1/C15H13ClN2O5S/c16-12-4-3-9(18(22)23)6-11(12)13(8-15(20)21)17-14(19)7-10-2-1-5-24-10/h1-6,13H,7-8H2,(H,17,19)(H,20,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=60.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.797 g/mol  logS: -4.56933  SlogP: 3.27987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170544  Sterimol/B1: 4.34443  Sterimol/B2: 5.01388  Sterimol/B3: 5.29399
  Sterimol/B4: 7.74082  Sterimol/L: 13.0769 
 
 Surface and Volume Properties
  Accessible surface: 567.903  Positive charged surface: 233.067  Negative charged surface: 334.836  Volume: 301.75
  Hydrophobic surface: 374.608  Hydrophilic surface: 193.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00569048
CHEMBLOCK-ZINC04686995