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CHEMDIV-ZINC06749500

 MMsINC code: MMs01012209
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NC(CCc2ccccc2)C)cc1C
InChI:   InChI=1/C21H22N4O2S/c1-14(8-9-16-6-4-3-5-7-16)23-20(26)12-25-21(27)18-11-19-17(10-15(2)28-19)24(18)13-22-25/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,23,26)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=83.8129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.86783  SlogP: 3.39589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442295  Sterimol/B1: 2.48766  Sterimol/B2: 2.81422  Sterimol/B3: 4.74071
  Sterimol/B4: 6.45966  Sterimol/L: 22.2485 
 
 Surface and Volume Properties
  Accessible surface: 694.085  Positive charged surface: 399.738  Negative charged surface: 294.347  Volume: 374.25
  Hydrophobic surface: 555.905  Hydrophilic surface: 138.18
 
 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.