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CHEMDIV-ZINC05108425

 MMsINC code: MMs00989663
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)C(CC)C(=O)NCc2ccc(cc2)C)cc1
InChI:   InChI=1/C21H22N4O2S/c1-4-16(20(26)22-12-15-7-5-13(2)6-8-15)25-21(27)18-11-19-17(9-10-28-19)24(18)14(3)23-25/h5-11,16H,4,12H2,1-3H3,(H,22,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=94.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -5.07797  SlogP: 4.00992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730046  Sterimol/B1: 2.37861  Sterimol/B2: 2.54769  Sterimol/B3: 6.22151
  Sterimol/B4: 6.66778  Sterimol/L: 20.7406 
 
 Surface and Volume Properties
  Accessible surface: 675.818  Positive charged surface: 369.442  Negative charged surface: 306.376  Volume: 375.875
  Hydrophobic surface: 572.424  Hydrophilic surface: 103.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.