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IBS-ZINC02365543

 MMsINC code: MMs01844511
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(C)c1ccc(cc1)C1N(CCOC)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C21H21N3O3S/c1-27-12-11-24-20(13-7-9-14(28-2)10-8-13)17-18(22-23-19(17)21(24)26)15-5-3-4-6-16(15)25/h3-10,20,25H,11-12H2,1-2H3,(H,22,23)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=136.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.10155  SlogP: 3.7913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177782  Sterimol/B1: 3.33563  Sterimol/B2: 4.63342  Sterimol/B3: 4.77452
  Sterimol/B4: 7.79447  Sterimol/L: 14.3744 
 
 Surface and Volume Properties
  Accessible surface: 617.358  Positive charged surface: 399.586  Negative charged surface: 217.772  Volume: 367.125
  Hydrophobic surface: 429.293  Hydrophilic surface: 188.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.