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CHEMDIV-ZINC06749387

 MMsINC code: MMs01012075
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CC(=O)N(Cc2ccccc2)C)cc1
InChI:   InChI=1/C19H18N4O2S/c1-13-20-22(12-18(24)21(2)11-14-6-4-3-5-7-14)19(25)16-10-17-15(23(13)16)8-9-26-17/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -3.96908  SlogP: 3.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677753  Sterimol/B1: 2.15557  Sterimol/B2: 3.09064  Sterimol/B3: 5.01564
  Sterimol/B4: 6.882  Sterimol/L: 17.4817 
 
 Surface and Volume Properties
  Accessible surface: 609.39  Positive charged surface: 342.014  Negative charged surface: 267.376  Volume: 340
  Hydrophobic surface: 520.909  Hydrophilic surface: 88.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.