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CHEMBLOCK-ZINC01170432

 MMsINC code: MMs00517205
Type: Ionized
Formula: C17H11N2O5S-
SMILES:   s1c(ccc1\C=C/1\C(=O)N(c2ccc(cc2)C(=O)[O-])C(=O)NC\1=O)C
InChI:   InChI=1/C17H12N2O5S/c1-9-2-7-12(25-9)8-13-14(20)18-17(24)19(15(13)21)11-5-3-10(4-6-11)16(22)23/h2-8H,1H3,(H,22,23)(H,18,20,24)/p-1/b13-8+

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Potential Energy
Epot(MMFF94)=38.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.35 g/mol  logS: -4.87888  SlogP: 1.08642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203601  Sterimol/B1: 2.57962  Sterimol/B2: 3.06097  Sterimol/B3: 3.67678
  Sterimol/B4: 5.89791  Sterimol/L: 19.0213 
 
 Surface and Volume Properties
  Accessible surface: 562.001  Positive charged surface: 259.924  Negative charged surface: 302.077  Volume: 301.875
  Hydrophobic surface: 346.522  Hydrophilic surface: 215.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00517204
CHEMBLOCK-ZINC01170432