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PUBCHEM-ZINC05862432

 MMsINC code: MMs03422469
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S(CC(=O)NC(CC)c1ccc(cc1)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C21H23N3O2S/c1-4-18(16-9-5-14(2)6-10-16)22-19(25)13-27-21-24-23-20(26-21)17-11-7-15(3)8-12-17/h5-12,18H,4,13H2,1-3H3,(H,22,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=75.4609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -8.39234  SlogP: 4.80854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208841  Sterimol/B1: 2.2118  Sterimol/B2: 2.51303  Sterimol/B3: 4.25116
  Sterimol/B4: 8.48335  Sterimol/L: 22.7609 
 
 Surface and Volume Properties
  Accessible surface: 694.488  Positive charged surface: 401.777  Negative charged surface: 292.711  Volume: 371.875
  Hydrophobic surface: 543.691  Hydrophilic surface: 150.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.