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COMGENEX-ZINC04796386

 MMsINC code: MMs01161939
Type: Neutral
Formula: C20H20N4O4S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1cc(OC)ccc1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H20N4O4S/c1-12(21-18(26)14-5-4-6-16(11-14)28-3)17(25)22-20-24-23-19(29-20)13-7-9-15(27-2)10-8-13/h4-12H,1-3H3,(H,21,26)(H,22,24,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=107.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -6.57928  SlogP: 2.9793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01084  Sterimol/B1: 2.17229  Sterimol/B2: 2.45267  Sterimol/B3: 3.84405
  Sterimol/B4: 7.34458  Sterimol/L: 25.2975 
 
 Surface and Volume Properties
  Accessible surface: 707.411  Positive charged surface: 433.095  Negative charged surface: 274.316  Volume: 375.5
  Hydrophobic surface: 538.461  Hydrophilic surface: 168.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.