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COMGENEX-ZINC04827537

 MMsINC code: MMs01163911
Type: Neutral
Formula: C20H28N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C(CCCC)CC)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H28N4O3S/c1-5-7-8-14(6-2)18(26)21-13(3)17(25)22-20-24-23-19(28-20)15-9-11-16(27-4)12-10-15/h9-14H,5-8H2,1-4H3,(H,21,26)(H,22,24,25)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=80.3708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -7.23278  SlogP: 3.8733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438355  Sterimol/B1: 2.06067  Sterimol/B2: 3.05975  Sterimol/B3: 5.84597
  Sterimol/B4: 8.9344  Sterimol/L: 23.3499 
 
 Surface and Volume Properties
  Accessible surface: 736.233  Positive charged surface: 485.976  Negative charged surface: 250.257  Volume: 394.75
  Hydrophobic surface: 546.557  Hydrophilic surface: 189.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.