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IFLAB-ZINC04392675

 MMsINC code: MMs02051535
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1c(nc(C)c1CCNC(=O)C(=O)NC(C)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H23N3O2S/c1-15(17-9-5-3-6-10-17)24-21(27)20(26)23-14-13-19-16(2)25-22(28-19)18-11-7-4-8-12-18/h3-12,15H,13-14H2,1-2H3,(H,23,26)(H,24,27)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=85.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -5.88176  SlogP: 3.75009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528499  Sterimol/B1: 2.3462  Sterimol/B2: 3.78442  Sterimol/B3: 4.97477
  Sterimol/B4: 7.40168  Sterimol/L: 22.5229 
 
 Surface and Volume Properties
  Accessible surface: 708.547  Positive charged surface: 409.182  Negative charged surface: 299.365  Volume: 382.875
  Hydrophobic surface: 583.363  Hydrophilic surface: 125.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.