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ASINEX-ZINC02025939

 MMsINC code: MMs00260757
Type: Neutral
Formula: C9H11ClN2O4S
SMILES:   ClCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H11ClN2O4S/c10-6-1-7-11-17(15,16)9-4-2-8(3-5-9)12(13)14/h2-5,11H,1,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.716 g/mol  logS: -2.98014  SlogP: 1.502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110874  Sterimol/B1: 2.32344  Sterimol/B2: 4.49924  Sterimol/B3: 4.80599
  Sterimol/B4: 4.88526  Sterimol/L: 14.6854 
 
 Surface and Volume Properties
  Accessible surface: 464.894  Positive charged surface: 191.93  Negative charged surface: 272.964  Volume: 222.5
  Hydrophobic surface: 226.248  Hydrophilic surface: 238.646
 
 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.