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ASINEX-ZINC01363558

 MMsINC code: MMs00247631
Type: Neutral
Formula: C19H17ClN4O5S
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2
)C1
InChI:   InChI=1/C19H17ClN4O5S/c20-15-5-3-13(4-6-15)18-21-19(29-22-18)14-2-1-11-23(12-14)30(27,28)17-9-7-16(8-10-17)24(25)26/h3-10,14H,1-2,11-12H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=87.7159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.887 g/mol  logS: -6.87812  SlogP: 3.8665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754983  Sterimol/B1: 4.17759  Sterimol/B2: 4.50541  Sterimol/B3: 4.8837
  Sterimol/B4: 7.38803  Sterimol/L: 17.6573 
 
 Surface and Volume Properties
  Accessible surface: 659.642  Positive charged surface: 292.035  Negative charged surface: 367.607  Volume: 369.75
  Hydrophobic surface: 476.305  Hydrophilic surface: 183.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.