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CHEMDIV-ZINC04003713

 MMsINC code: MMs00922277
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)c1cc2nc(n(c2cc1)C1CCCC1)C
InChI:   InChI=1/C19H25N3O4S/c1-13-20-17-12-16(6-7-18(17)22(13)15-4-2-3-5-15)27(25,26)21-10-8-14(9-11-21)19(23)24/h6-7,12,14-15H,2-5,8-11H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=76.6778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -2.86506  SlogP: 3.04062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132735  Sterimol/B1: 2.43613  Sterimol/B2: 4.036  Sterimol/B3: 5.79116
  Sterimol/B4: 7.72357  Sterimol/L: 15.5394 
 
 Surface and Volume Properties
  Accessible surface: 609.579  Positive charged surface: 398.356  Negative charged surface: 211.223  Volume: 352.5
  Hydrophobic surface: 436.583  Hydrophilic surface: 172.996
 
 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


MMs00922278
CHEMDIV-ZINC04003713