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IFLAB-ZINC04392776

 MMsINC code: MMs02051612
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c(nc(C)c1CCNC(=O)C(=O)Nc1cc(C)c(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O2S/c1-14-5-8-18(9-6-14)23-25-17(4)20(29-23)11-12-24-21(27)22(28)26-19-10-7-15(2)16(3)13-19/h5-10,13H,11-12H2,1-4H3,(H,24,27)(H,26,28)

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Potential Energy
Epot(MMFF94)=110.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -7.03227  SlogP: 4.34115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179395  Sterimol/B1: 2.9109  Sterimol/B2: 3.21183  Sterimol/B3: 3.51484
  Sterimol/B4: 7.07521  Sterimol/L: 24.3991 
 
 Surface and Volume Properties
  Accessible surface: 738.219  Positive charged surface: 437.632  Negative charged surface: 300.587  Volume: 398.875
  Hydrophobic surface: 624.823  Hydrophilic surface: 113.396
 
 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.