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CHEMDIV-ZINC06915087

 MMsINC code: MMs01060760
Type: Neutral
Formula: C19H20N4O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC1=NC=CN(C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C19H20N4O4S/c1-27-16-6-4-15(5-7-16)23-13-12-22-18(19(23)24)21-11-10-14-2-8-17(9-3-14)28(20,25)26/h2-9,12-13H,10-11H2,1H3,(H,21,22)(H2,20,25,26)

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Potential Energy
Epot(MMFF94)=97.9712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -4.04284  SlogP: 1.39117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334925  Sterimol/B1: 2.80679  Sterimol/B2: 3.26473  Sterimol/B3: 4.33644
  Sterimol/B4: 4.97335  Sterimol/L: 23.3007 
 
 Surface and Volume Properties
  Accessible surface: 675.52  Positive charged surface: 429.891  Negative charged surface: 245.63  Volume: 356.625
  Hydrophobic surface: 466.994  Hydrophilic surface: 208.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01060761
CHEMDIV-ZINC06915087