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IBS-ZINC01170433

 MMsINC code: MMs01762059
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)=37.583 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: 0.0206471  Sterimol/B1: 2.57189  Sterimol/B2: 3.32816  Sterimol/B3: 3.93572
  Sterimol/B4: 8.0687  Sterimol/L: 16.6555 
 
 Surface and Volume Properties
  Accessible surface: 553.555  Positive charged surface: 240.311  Negative charged surface: 313.244  Volume: 300.25
  Hydrophobic surface: 329.678  Hydrophilic surface: 223.877
 
 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:


MMs01762058
IBS-ZINC01170433