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CHEMDIV-ZINC05108437

 MMsINC code: MMs00989668
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)C(CC)C(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C21H22N4O2S/c1-4-16(20(26)22-13(2)15-8-6-5-7-9-15)25-21(27)18-12-19-17(10-11-28-19)24(18)14(3)23-25/h5-13,16H,4H2,1-3H3,(H,22,26)/t13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=99.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.93126  SlogP: 4.0916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948089  Sterimol/B1: 2.23185  Sterimol/B2: 2.62925  Sterimol/B3: 5.80019
  Sterimol/B4: 7.23072  Sterimol/L: 19.3303 
 
 Surface and Volume Properties
  Accessible surface: 661.281  Positive charged surface: 350.852  Negative charged surface: 310.429  Volume: 373.75
  Hydrophobic surface: 553.779  Hydrophilic surface: 107.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.