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CHEMDIV-ZINC05135821

 MMsINC code: MMs00991157
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)N2CCc3c(C2)cccc3)cc1C
InChI:   InChI=1/C22H22N4O2S/c1-3-20-23-25(22(28)18-11-19-17(26(18)20)10-14(2)29-19)13-21(27)24-9-8-15-6-4-5-7-16(15)12-24/h4-7,10-11H,3,8-9,12-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=101.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -4.66811  SlogP: 3.88989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611757  Sterimol/B1: 2.49331  Sterimol/B2: 3.79967  Sterimol/B3: 4.56818
  Sterimol/B4: 8.21217  Sterimol/L: 20.1067 
 
 Surface and Volume Properties
  Accessible surface: 673.136  Positive charged surface: 401.171  Negative charged surface: 271.964  Volume: 380.5
  Hydrophobic surface: 569.926  Hydrophilic surface: 103.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.