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KEYORGANICS-ZINC01393880

 MMsINC code: MMs02101727
Type: Neutral
Formula: C22H21N3O2S
SMILES:   S(c1ccccc1C(=O)NCCc1ccccc1)c1ccc(nc1)NC(=O)C
InChI:   InChI=1/C22H21N3O2S/c1-16(26)25-21-12-11-18(15-24-21)28-20-10-6-5-9-19(20)22(27)23-14-13-17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3,(H,23,27)(H,24,25,26)

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Potential Energy
Epot(MMFF94)=96.5025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.46821  SlogP: 4.16367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039193  Sterimol/B1: 2.83747  Sterimol/B2: 3.05395  Sterimol/B3: 5.05436
  Sterimol/B4: 7.2846  Sterimol/L: 22.0023 
 
 Surface and Volume Properties
  Accessible surface: 696.29  Positive charged surface: 417.917  Negative charged surface: 278.373  Volume: 375.875
  Hydrophobic surface: 570.856  Hydrophilic surface: 125.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.