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IFLAB-ZINC03008356

 MMsINC code: MMs02004674
Type: Neutral
Formula: C23H25N3OS
SMILES:   S1Cc2c(nn(-c3cccc(C)c3C)c2NC(=O)C(CC)c2ccccc2)C1
InChI:   InChI=1/C23H25N3OS/c1-4-18(17-10-6-5-7-11-17)23(27)24-22-19-13-28-14-20(19)25-26(22)21-12-8-9-15(2)16(21)3/h5-12,18H,4,13-14H2,1-3H3,(H,24,27)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=150.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -6.47365  SlogP: 5.90104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100901  Sterimol/B1: 2.39174  Sterimol/B2: 3.89178  Sterimol/B3: 4.12427
  Sterimol/B4: 9.87024  Sterimol/L: 17.0345 
 
 Surface and Volume Properties
  Accessible surface: 648.918  Positive charged surface: 398.779  Negative charged surface: 250.139  Volume: 385.625
  Hydrophobic surface: 550.657  Hydrophilic surface: 98.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.