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COMGENEX-ZINC04526595

 MMsINC code: MMs01144856
Type: Neutral
Formula: C20H22N4O4S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1occc1)C(CC)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H22N4O4S/c1-4-12(2)16(21-17(25)15-6-5-11-28-15)18(26)22-20-24-23-19(29-20)13-7-9-14(27-3)10-8-13/h5-12,16H,4H2,1-3H3,(H,21,25)(H,22,24,26)/t12-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=101.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -7.19923  SlogP: 3.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366071  Sterimol/B1: 2.31569  Sterimol/B2: 2.6077  Sterimol/B3: 5.31175
  Sterimol/B4: 9.01777  Sterimol/L: 22.2651 
 
 Surface and Volume Properties
  Accessible surface: 697.97  Positive charged surface: 405.512  Negative charged surface: 292.459  Volume: 377.625
  Hydrophobic surface: 530.87  Hydrophilic surface: 167.1
 
 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.