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CHEMDIV-ZINC05108727

 MMsINC code: MMs00989792
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NCc2ccc(cc2)C)cc1
InChI:   InChI=1/C19H18N4O2S/c1-12-3-5-14(6-4-12)10-20-18(24)11-22-19(25)16-9-17-15(7-8-26-17)23(16)13(2)21-22/h3-9H,10-11H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -4.54899  SlogP: 3.23132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243509  Sterimol/B1: 2.98327  Sterimol/B2: 3.53439  Sterimol/B3: 4.59444
  Sterimol/B4: 4.88571  Sterimol/L: 20.7963 
 
 Surface and Volume Properties
  Accessible surface: 642.697  Positive charged surface: 345.67  Negative charged surface: 297.026  Volume: 337
  Hydrophobic surface: 525.284  Hydrophilic surface: 117.413
 
 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.