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IFLAB-ZINC04392810

 MMsINC code: MMs02051634
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c(nc(C)c1CCNC(=O)C(=O)NC(C)c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O2S/c1-15-9-11-19(12-10-15)23-26-17(3)20(29-23)13-14-24-21(27)22(28)25-16(2)18-7-5-4-6-8-18/h4-12,16H,13-14H2,1-3H3,(H,24,27)(H,25,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=89.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -6.35568  SlogP: 4.05851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453378  Sterimol/B1: 2.53892  Sterimol/B2: 3.99601  Sterimol/B3: 4.7444
  Sterimol/B4: 6.81483  Sterimol/L: 23.7141 
 
 Surface and Volume Properties
  Accessible surface: 743.324  Positive charged surface: 432.439  Negative charged surface: 310.884  Volume: 400.25
  Hydrophobic surface: 617.649  Hydrophilic surface: 125.675
 
 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.