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ENAMINE-ZINC06886206

 MMsINC code: MMs01711113
Type: Neutral
Formula: C21H14N2O5S
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(Cc2cc3c(cc2)cccc3)
C1=O
InChI:   InChI=1/C21H14N2O5S/c24-18-8-6-13(10-17(18)23(27)28)11-19-20(25)22(21(26)29-19)12-14-5-7-15-3-1-2-4-16(15)9-14/h1-11,24H,12H2/b19-11-

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Potential Energy
Epot(MMFF94)=104.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.418 g/mol  logS: -7.05873  SlogP: 4.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901908  Sterimol/B1: 2.1953  Sterimol/B2: 4.27102  Sterimol/B3: 4.93965
  Sterimol/B4: 6.63345  Sterimol/L: 18.199 
 
 Surface and Volume Properties
  Accessible surface: 623.552  Positive charged surface: 287.526  Negative charged surface: 325.448  Volume: 348.875
  Hydrophobic surface: 405.049  Hydrophilic surface: 218.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.