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IFLAB-ZINC04358728

 MMsINC code: MMs02047224
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c(nc(C)c1CCNC(=O)C(=O)NC(C)c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C23H25N3O2S/c1-15-8-7-11-19(14-15)23-26-17(3)20(29-23)12-13-24-21(27)22(28)25-16(2)18-9-5-4-6-10-18/h4-11,14,16H,12-13H2,1-3H3,(H,24,27)(H,25,28)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=88.9814 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: 0.0352562  Sterimol/B1: 2.49936  Sterimol/B2: 4.39733  Sterimol/B3: 5.31948
  Sterimol/B4: 5.32741  Sterimol/L: 23.0624 
 
 Surface and Volume Properties
  Accessible surface: 739.856  Positive charged surface: 431.476  Negative charged surface: 308.379  Volume: 403.125
  Hydrophobic surface: 615.911  Hydrophilic surface: 123.945
 
 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.