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ENAMINE-ZINC05163578

 MMsINC code: MMs01594004
Type: Neutral
Formula: C15H13Cl2N3O4S
SMILES:   Clc1cc(Cl)ccc1/C(=N/NS(=O)(=O)c1cc([N+](=O)[O-])c(cc1)C)/C
InChI:   InChI=1/C15H13Cl2N3O4S/c1-9-3-5-12(8-15(9)20(21)22)25(23,24)19-18-10(2)13-6-4-11(16)7-14(13)17/h3-8,19H,1-2H3/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.258 g/mol  logS: -6.23808  SlogP: 3.91252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106534  Sterimol/B1: 2.5051  Sterimol/B2: 4.49796  Sterimol/B3: 5.85168
  Sterimol/B4: 7.05763  Sterimol/L: 14.5318 
 
 Surface and Volume Properties
  Accessible surface: 569.749  Positive charged surface: 225.593  Negative charged surface: 344.156  Volume: 315.875
  Hydrophobic surface: 420.327  Hydrophilic surface: 149.422
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.