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COMGENEX-ZINC06728481

 MMsINC code: MMs01196453
Type: Neutral
Formula: C20H22N7OS-
SMILES:   s1ccnc1CN(C(=O)c1ccc(nc1)N1NC=C[CH-]1)Cc1c(n(nc1C)C)C
InChI:   InChI=1/C20H22N7OS/c1-14-17(15(2)25(3)24-14)12-26(13-19-21-8-10-29-19)20(28)16-5-6-18(22-11-16)27-9-4-7-23-27/h4-11,23H,12-13H2,1-3H3/q-1

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Potential Energy
Epot(MMFF94)=207.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.51 g/mol  logS: -1.46293  SlogP: 3.62313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131403  Sterimol/B1: 2.24392  Sterimol/B2: 2.5687  Sterimol/B3: 6.7877
  Sterimol/B4: 9.90255  Sterimol/L: 17.2658 
 
 Surface and Volume Properties
  Accessible surface: 660.07  Positive charged surface: 392.862  Negative charged surface: 267.208  Volume: 380.875
  Hydrophobic surface: 513.449  Hydrophilic surface: 146.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 1  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.