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COMGENEX-ZINC05096979

 MMsINC code: MMs01174810
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)Cc1ccc(OC)cc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C21H22N4O3S/c1-13-5-4-6-16(11-13)20-24-25-21(29-20)23-19(27)14(2)22-18(26)12-15-7-9-17(28-3)10-8-15/h4-11,14H,12H2,1-3H3,(H,22,26)(H,23,25,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=99.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -7.06429  SlogP: 3.20799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310213  Sterimol/B1: 2.36726  Sterimol/B2: 3.13913  Sterimol/B3: 4.83453
  Sterimol/B4: 6.95232  Sterimol/L: 24.0566 
 
 Surface and Volume Properties
  Accessible surface: 722.794  Positive charged surface: 437.691  Negative charged surface: 285.103  Volume: 384
  Hydrophobic surface: 565.886  Hydrophilic surface: 156.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.