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CHEMDIV-ZINC06802373

 MMsINC code: MMs01029426
Type: Neutral
Formula: C21H24N4O2S
SMILES:   S1CC(=O)N(c2cccnc12)CC(=O)N1CC(N(CC1)c1cc(ccc1)C)C
InChI:   InChI=1/C21H24N4O2S/c1-15-5-3-6-17(11-15)24-10-9-23(12-16(24)2)19(26)13-25-18-7-4-8-22-21(18)28-14-20(25)27/h3-8,11,16H,9-10,12-14H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=175.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -4.44264  SlogP: 2.56602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686029  Sterimol/B1: 3.02829  Sterimol/B2: 4.17253  Sterimol/B3: 5.32229
  Sterimol/B4: 6.04176  Sterimol/L: 18.6297 
 
 Surface and Volume Properties
  Accessible surface: 646.784  Positive charged surface: 423.116  Negative charged surface: 223.667  Volume: 376.875
  Hydrophobic surface: 497.29  Hydrophilic surface: 149.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.