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ENAMINE-ZINC04549304

 MMsINC code: MMs01546929
Type: Neutral
Formula: C23H28N4O2S
SMILES:   S(CC(=O)N(Cc1ccccc1C)C)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C23H28N4O2S/c1-16(2)27-22(18-10-12-20(29-5)13-11-18)24-25-23(27)30-15-21(28)26(4)14-19-9-7-6-8-17(19)3/h6-13,16H,14-15H2,1-5H3

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Potential Energy
Epot(MMFF94)=110.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -7.19939  SlogP: 4.95562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566483  Sterimol/B1: 3.6241  Sterimol/B2: 4.04823  Sterimol/B3: 5.56979
  Sterimol/B4: 5.8051  Sterimol/L: 22.5813 
 
 Surface and Volume Properties
  Accessible surface: 730.247  Positive charged surface: 465.994  Negative charged surface: 264.253  Volume: 418.375
  Hydrophobic surface: 597.061  Hydrophilic surface: 133.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.