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CHEMDIV-ZINC05343091

 MMsINC code: MMs00995771
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S(C)c1ccc(cc1)C1N(CCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C21H21N3O2S/c1-3-12-24-20(13-8-10-14(27-2)11-9-13)17-18(22-23-19(17)21(24)26)15-6-4-5-7-16(15)25/h4-11,20,25H,3,12H2,1-2H3,(H,22,23)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=118.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -5.48789  SlogP: 4.5549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183507  Sterimol/B1: 2.99406  Sterimol/B2: 4.42652  Sterimol/B3: 4.86373
  Sterimol/B4: 8.08288  Sterimol/L: 14.9358 
 
 Surface and Volume Properties
  Accessible surface: 600.042  Positive charged surface: 359.194  Negative charged surface: 240.848  Volume: 354.375
  Hydrophobic surface: 391.647  Hydrophilic surface: 208.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.