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CHEMDIV-ZINC06780503

 MMsINC code: MMs01021219
Type: Ionized
Formula: C20H25N4O2S+
SMILES:   s1c2nc(cc(c2c(-n2cccc2)c1C(=O)NCC[NH+]1CCOCC1)C)C
InChI:   InChI=1/C20H24N4O2S/c1-14-13-15(2)22-20-16(14)17(24-6-3-4-7-24)18(27-20)19(25)21-5-8-23-9-11-26-12-10-23/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,21,25)/p+1

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Potential Energy
Epot(MMFF94)=88.8347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -3.8041  SlogP: 1.34874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410714  Sterimol/B1: 3.07961  Sterimol/B2: 3.60505  Sterimol/B3: 4.85053
  Sterimol/B4: 7.33369  Sterimol/L: 17.885 
 
 Surface and Volume Properties
  Accessible surface: 654.249  Positive charged surface: 453.962  Negative charged surface: 196.263  Volume: 373.25
  Hydrophobic surface: 545.956  Hydrophilic surface: 108.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01021218
CHEMDIV-ZINC06780503