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CHEMSTAR-ZINC04108919

 MMsINC code: MMs01103351
Type: Neutral
Formula: C22H21N3O2S
SMILES:   S=C(Nc1cc(NC(=O)C(C)C)ccc1)NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H21N3O2S/c1-14(2)20(26)23-18-8-5-9-19(13-18)24-22(28)25-21(27)17-11-10-15-6-3-4-7-16(15)12-17/h3-14H,1-2H3,(H,23,26)(H2,24,25,27,28)

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Potential Energy
Epot(MMFF94)=150.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -7.30923  SlogP: 4.5611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288733  Sterimol/B1: 2.44549  Sterimol/B2: 4.12918  Sterimol/B3: 4.24557
  Sterimol/B4: 5.24365  Sterimol/L: 22.475 
 
 Surface and Volume Properties
  Accessible surface: 673.494  Positive charged surface: 378.086  Negative charged surface: 284.838  Volume: 370.5
  Hydrophobic surface: 492.771  Hydrophilic surface: 180.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.