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COMGENEX-ZINC04919252

 MMsINC code: MMs01168731
Type: Neutral
Formula: C20H24N4O4S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccccc1)C1CC1)CC(=O)NCCOC
InChI:   InChI=1/C20H24N4O4S/c1-28-10-9-21-17(25)11-15-13-29-20(22-15)23-18(26)12-24(16-7-8-16)19(27)14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3,(H,21,25)(H,22,23,26)

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Potential Energy
Epot(MMFF94)=160.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.502 g/mol  logS: -3.94836  SlogP: 1.69147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245717  Sterimol/B1: 3.08626  Sterimol/B2: 4.14054  Sterimol/B3: 5.67757
  Sterimol/B4: 6.21705  Sterimol/L: 20.2353 
 
 Surface and Volume Properties
  Accessible surface: 721.895  Positive charged surface: 496.112  Negative charged surface: 225.783  Volume: 383.25
  Hydrophobic surface: 562.482  Hydrophilic surface: 159.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.