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CHEMDIV-ZINC06817722

 MMsINC code: MMs01041250
Type: Neutral
Formula: C23H28N4O2S
SMILES:   S1Cc2c(n(nc2C(=O)NCCN(Cc2occc2)C(CC)C)C)-c2c1cccc2
InChI:   InChI=1/C23H28N4O2S/c1-4-16(2)27(14-17-8-7-13-29-17)12-11-24-23(28)21-19-15-30-20-10-6-5-9-18(20)22(19)26(3)25-21/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,24,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=130.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -5.82651  SlogP: 5.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471977  Sterimol/B1: 2.52742  Sterimol/B2: 4.71691  Sterimol/B3: 4.88981
  Sterimol/B4: 7.35241  Sterimol/L: 21.7313 
 
 Surface and Volume Properties
  Accessible surface: 702.46  Positive charged surface: 442.972  Negative charged surface: 259.488  Volume: 412.875
  Hydrophobic surface: 532.487  Hydrophilic surface: 169.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01041251
CHEMDIV-ZINC06817722