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CHEMDIV-ZINC02298322

 MMsINC code: MMs00873363
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c(nnc1NC(=O)C(CC)c1ccccc1)-c1ccc(OCC)cc1
InChI:   InChI=1/C20H21N3O2S/c1-3-17(14-8-6-5-7-9-14)18(24)21-20-23-22-19(26-20)15-10-12-16(13-11-15)25-4-2/h5-13,17H,3-4H2,1-2H3,(H,21,23,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=89.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -7.13479  SlogP: 4.7361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203968  Sterimol/B1: 2.13314  Sterimol/B2: 2.76081  Sterimol/B3: 4.24362
  Sterimol/B4: 7.08183  Sterimol/L: 21.1899 
 
 Surface and Volume Properties
  Accessible surface: 661.642  Positive charged surface: 386.962  Negative charged surface: 274.68  Volume: 352.75
  Hydrophobic surface: 521.735  Hydrophilic surface: 139.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.