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CHEMDIV-ZINC06866885

 MMsINC code: MMs01048712
Type: Neutral
Formula: C19H22N4O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cccnc1)C)c1cc2CC(N(c2cc1)C(=O)C)C
InChI:   InChI=1/C19H22N4O4S/c1-13-9-15-10-17(6-7-18(15)23(13)14(2)24)28(26,27)22(3)12-19(25)21-16-5-4-8-20-11-16/h4-8,10-11,13H,9,12H2,1-3H3,(H,21,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.475 g/mol  logS: -2.65127  SlogP: 1.63827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15566  Sterimol/B1: 4.00794  Sterimol/B2: 4.2775  Sterimol/B3: 5.55595
  Sterimol/B4: 7.61267  Sterimol/L: 14.1478 
 
 Surface and Volume Properties
  Accessible surface: 600.2  Positive charged surface: 404.791  Negative charged surface: 195.408  Volume: 362.875
  Hydrophobic surface: 446.612  Hydrophilic surface: 153.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.