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CHEMDIV-ZINC05108346

 MMsINC code: MMs00989635
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCCc2ccc(cc2)C)cc1
InChI:   InChI=1/C19H18N4O2S/c1-13-2-4-14(5-3-13)6-8-20-18(24)11-23-19(25)16-10-17-15(7-9-26-17)22(16)12-21-23/h2-5,7,9-10,12H,6,8,11H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=84.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -4.49938  SlogP: 2.61729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553726  Sterimol/B1: 2.14451  Sterimol/B2: 4.06232  Sterimol/B3: 4.28804
  Sterimol/B4: 6.28536  Sterimol/L: 20.8279 
 
 Surface and Volume Properties
  Accessible surface: 644.04  Positive charged surface: 356.618  Negative charged surface: 287.422  Volume: 341.625
  Hydrophobic surface: 514.238  Hydrophilic surface: 129.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.