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IBS-ZINC06661013

 MMsINC code: MMs01961445
Type: Neutral
Formula: C18H16N2O4S2
SMILES:   S1\C(=C/c2nc3c(cc(OC)cc3)cc2)\C(=O)N(CCCC(O)=O)C1=S
InChI:   InChI=1/C18H16N2O4S2/c1-24-13-6-7-14-11(9-13)4-5-12(19-14)10-15-17(23)20(18(25)26-15)8-2-3-16(21)22/h4-7,9-10H,2-3,8H2,1H3,(H,21,22)/b15-10-

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Potential Energy
Epot(MMFF94)=59.5067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.468 g/mol  logS: -5.10932  SlogP: 3.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285416  Sterimol/B1: 3.13402  Sterimol/B2: 3.73814  Sterimol/B3: 3.88806
  Sterimol/B4: 7.34033  Sterimol/L: 20.4955 
 
 Surface and Volume Properties
  Accessible surface: 630.595  Positive charged surface: 348.978  Negative charged surface: 275.653  Volume: 339.5
  Hydrophobic surface: 379.301  Hydrophilic surface: 251.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01961446
IBS-ZINC06661013