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CHEMBRIDGE-ZINC01811644

 MMsINC code: MMs00698607
Type: Ionized
Formula: C15H11N2O5S2-
SMILES:   S1\C(=C/C=C/c2ccc([N+](=O)[O-])cc2)\C(=O)N(CCC(=O)[O-])C1=S
InChI:   InChI=1/C15H12N2O5S2/c18-13(19)8-9-16-14(20)12(24-15(16)23)3-1-2-10-4-6-11(7-5-10)17(21)22/h1-7H,8-9H2,(H,18,19)/p-1/b2-1+,12-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.394 g/mol  logS: -5.98566  SlogP: 1.4922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219748  Sterimol/B1: 2.49798  Sterimol/B2: 3.07048  Sterimol/B3: 3.10367
  Sterimol/B4: 6.90312  Sterimol/L: 19.6987 
 
 Surface and Volume Properties
  Accessible surface: 585.203  Positive charged surface: 210.759  Negative charged surface: 374.444  Volume: 301.75
  Hydrophobic surface: 266.391  Hydrophilic surface: 318.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00698606
CHEMBRIDGE-ZINC01811644