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ENAMINE-ZINC06084289

 MMsINC code: MMs01654035
Type: Neutral
Formula: C16H16ClN3O4S
SMILES:   Clc1cc([N+](=O)[O-])ccc1C(=O)N(CC(=O)NCc1sccc1)CC
InChI:   InChI=1/C16H16ClN3O4S/c1-2-19(10-15(21)18-9-12-4-3-7-25-12)16(22)13-6-5-11(20(23)24)8-14(13)17/h3-8H,2,9-10H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.84 g/mol  logS: -5.02389  SlogP: 3.3546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664927  Sterimol/B1: 2.19186  Sterimol/B2: 3.90043  Sterimol/B3: 5.01395
  Sterimol/B4: 6.64761  Sterimol/L: 19.5873 
 
 Surface and Volume Properties
  Accessible surface: 615.916  Positive charged surface: 273.77  Negative charged surface: 342.146  Volume: 324.875
  Hydrophobic surface: 440.791  Hydrophilic surface: 175.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.