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CHEMDIV-ZINC02908083

 MMsINC code: MMs00888921
Type: Neutral
Formula: C20H21N7O3S
SMILES:   S(=O)(=O)(N1CCC(N2c3c(NC2=O)cccc3)CC1)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C20H21N7O3S/c1-14-12-16(6-7-18(14)26-13-21-23-24-26)31(29,30)25-10-8-15(9-11-25)27-19-5-3-2-4-17(19)22-20(27)28/h2-7,12-13,15H,8-11H2,1H3,(H,22,28)

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Potential Energy
Epot(MMFF94)=78.7717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.5 g/mol  logS: -3.58976  SlogP: 2.17592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110009  Sterimol/B1: 2.30354  Sterimol/B2: 4.85332  Sterimol/B3: 6.11636
  Sterimol/B4: 6.3156  Sterimol/L: 17.4217 
 
 Surface and Volume Properties
  Accessible surface: 650.359  Positive charged surface: 364.834  Negative charged surface: 252.477  Volume: 382.125
  Hydrophobic surface: 491.791  Hydrophilic surface: 158.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.