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PUBCHEM-ZINC01123099

 MMsINC code: MMs02774759
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1C)C(NC(=O)c1cc(ccc1)C)C(C)C
InChI:   InChI=1/C23H26N4O2S/c1-15(2)20(24-22(29)18-12-8-9-16(3)13-18)21-25-26-23(27(21)4)30-14-19(28)17-10-6-5-7-11-17/h5-13,15,20H,14H2,1-4H3,(H,24,29)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=83.2181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -6.5503  SlogP: 4.68032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471315  Sterimol/B1: 3.23016  Sterimol/B2: 3.53621  Sterimol/B3: 4.73794
  Sterimol/B4: 7.88287  Sterimol/L: 21.9111 
 
 Surface and Volume Properties
  Accessible surface: 732.866  Positive charged surface: 421.116  Negative charged surface: 311.75  Volume: 410.5
  Hydrophobic surface: 575.398  Hydrophilic surface: 157.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.