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CHEMBRIDGE-ZINC01075249

 MMsINC code: MMs00658932
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1C)C(Oc1ccc(cc1)CC)C
InChI:   InChI=1/C21H23N3O2S/c1-4-16-10-12-18(13-11-16)26-15(2)20-22-23-21(24(20)3)27-14-19(25)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=85.7469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -6.56623  SlogP: 4.94717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435835  Sterimol/B1: 2.01165  Sterimol/B2: 3.77095  Sterimol/B3: 5.47383
  Sterimol/B4: 6.61236  Sterimol/L: 22.3082 
 
 Surface and Volume Properties
  Accessible surface: 690.921  Positive charged surface: 412.198  Negative charged surface: 278.723  Volume: 373.625
  Hydrophobic surface: 538.348  Hydrophilic surface: 152.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.