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OTAVA-ZINC05373166

 MMsINC code: MMs02593644
Type: Neutral
Formula: C20H18N2O3S
SMILES:   S1\C(=C/c2ccc(cc2)CC)\C(=O)N=C1Nc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C20H18N2O3S/c1-3-13-5-7-14(8-6-13)10-17-18(23)22-20(26-17)21-16-11-15(19(24)25)9-4-12(16)2/h4-11H,3H2,1-2H3,(H,24,25)(H,21,22,23)/b17-10-

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Potential Energy
Epot(MMFF94)=110.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -6.1283  SlogP: 4.33799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151742  Sterimol/B1: 2.28938  Sterimol/B2: 3.88768  Sterimol/B3: 4.51103
  Sterimol/B4: 5.87147  Sterimol/L: 18.8453 
 
 Surface and Volume Properties
  Accessible surface: 622.355  Positive charged surface: 353.658  Negative charged surface: 268.697  Volume: 339.625
  Hydrophobic surface: 407.426  Hydrophilic surface: 214.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02593645
OTAVA-ZINC05373166