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IFLAB-ZINC04392596

 MMsINC code: MMs02051490
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1c(nc(C)c1CCNC(=O)C(=O)Nc1cccc(C)c1C)-c1ccccc1
InChI:   InChI=1/C22H23N3O2S/c1-14-8-7-11-18(15(14)2)25-21(27)20(26)23-13-12-19-16(3)24-22(28-19)17-9-5-4-6-10-17/h4-11H,12-13H2,1-3H3,(H,23,26)(H,25,27)

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Potential Energy
Epot(MMFF94)=110.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.2449  SlogP: 4.03273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236187  Sterimol/B1: 3.1087  Sterimol/B2: 3.37624  Sterimol/B3: 3.74532
  Sterimol/B4: 6.5028  Sterimol/L: 22.9039 
 
 Surface and Volume Properties
  Accessible surface: 699.36  Positive charged surface: 408.411  Negative charged surface: 290.948  Volume: 381.125
  Hydrophobic surface: 596.424  Hydrophilic surface: 102.936
 
 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.