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CHEMDIV-ZINC03958662

 MMsINC code: MMs00921799
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(Cc1ccccc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C19H22N4O3S2/c1-19(2,3)20-18(24)15(12-13-8-5-4-6-9-13)23-28(25,26)16-11-7-10-14-17(16)22-27-21-14/h4-11,15,23H,12H2,1-3H3,(H,20,24)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -4.71618  SlogP: 2.49557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186712  Sterimol/B1: 3.2012  Sterimol/B2: 3.46334  Sterimol/B3: 5.90756
  Sterimol/B4: 7.92958  Sterimol/L: 14.3203 
 
 Surface and Volume Properties
  Accessible surface: 605.95  Positive charged surface: 369.551  Negative charged surface: 236.399  Volume: 372
  Hydrophobic surface: 403.692  Hydrophilic surface: 202.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.