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CHEMDIV-ZINC05108769

 MMsINC code: MMs00989808
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NC(CCc2ccccc2)C)cc1
InChI:   InChI=1/C21H22N4O2S/c1-14(8-9-16-6-4-3-5-7-16)22-20(26)13-24-21(27)18-12-19-17(10-11-28-19)25(18)15(2)23-24/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,22,26)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=90.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.66552  SlogP: 3.47757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476769  Sterimol/B1: 2.95418  Sterimol/B2: 3.22723  Sterimol/B3: 4.36789
  Sterimol/B4: 7.02653  Sterimol/L: 21.1644 
 
 Surface and Volume Properties
  Accessible surface: 679.639  Positive charged surface: 374.456  Negative charged surface: 305.183  Volume: 373.75
  Hydrophobic surface: 564.01  Hydrophilic surface: 115.629
 
 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.