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ASINEX-ZINC04901481

 MMsINC code: MMs00399020
Type: Neutral
Formula: C22H21NO3S
SMILES:   s1cccc1C(OC(C(=O)NCCc1ccccc1)c1ccc(cc1)C)=O
InChI:   InChI=1/C22H21NO3S/c1-16-9-11-18(12-10-16)20(26-22(25)19-8-5-15-27-19)21(24)23-14-13-17-6-3-2-4-7-17/h2-12,15,20H,13-14H2,1H3,(H,23,24)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=79.0273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -5.81704  SlogP: 4.40899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800041  Sterimol/B1: 2.00573  Sterimol/B2: 3.3523  Sterimol/B3: 4.16211
  Sterimol/B4: 12.254  Sterimol/L: 17.8425 
 
 Surface and Volume Properties
  Accessible surface: 697.044  Positive charged surface: 361.945  Negative charged surface: 335.098  Volume: 367.625
  Hydrophobic surface: 634.573  Hydrophilic surface: 62.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.