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CHEMDIV-ZINC06721091

 MMsINC code: MMs01000612
Type: Neutral
Formula: C22H25N5OS
SMILES:   S1c2n(NC(C1C(=O)N(CC)CC)c1ccc(cc1)C)c(nn2)-c1ccccc1
InChI:   InChI=1/C22H25N5OS/c1-4-26(5-2)21(28)19-18(16-13-11-15(3)12-14-16)25-27-20(23-24-22(27)29-19)17-9-7-6-8-10-17/h6-14,18-19,25H,4-5H2,1-3H3/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=108.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -6.99514  SlogP: 3.97652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117817  Sterimol/B1: 2.44671  Sterimol/B2: 4.66883  Sterimol/B3: 6.62727
  Sterimol/B4: 8.14446  Sterimol/L: 17.0451 
 
 Surface and Volume Properties
  Accessible surface: 656.589  Positive charged surface: 383.015  Negative charged surface: 273.574  Volume: 393.875
  Hydrophobic surface: 514.498  Hydrophilic surface: 142.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.