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CHEMDIV-ZINC06748654

 MMsINC code: MMs01011013
Type: Neutral
Formula: C22H21N3O2S
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C(=O)NCC1OCCC1
InChI:   InChI=1/C22H21N3O2S/c1-14-4-6-15(7-5-14)18-13-25-19-9-8-16(11-20(19)28-22(25)24-18)21(26)23-12-17-3-2-10-27-17/h4-9,11,13,17H,2-3,10,12H2,1H3,(H,23,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=96.2509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.62301  SlogP: 4.22112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00912417  Sterimol/B1: 2.93855  Sterimol/B2: 2.94354  Sterimol/B3: 3.32172
  Sterimol/B4: 7.36602  Sterimol/L: 22.564 
 
 Surface and Volume Properties
  Accessible surface: 683.115  Positive charged surface: 402.422  Negative charged surface: 280.692  Volume: 370.125
  Hydrophobic surface: 587.314  Hydrophilic surface: 95.801
 
 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.