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SIAL-ZINC00057283

 MMsINC code: MMs03911763
Type: Neutral
Formula: C17H20N2O4S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C17H20N2O4S/c1-18(2)14-8-3-7-13-12(14)6-4-10-16(13)24(22,23)19-11-5-9-15(19)17(20)21/h3-4,6-8,10,15H,5,9,11H2,1-2H3,(H,20,21)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=126.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.423 g/mol  logS: -3.65195  SlogP: 2.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157948  Sterimol/B1: 4.22675  Sterimol/B2: 4.31866  Sterimol/B3: 4.37099
  Sterimol/B4: 5.83878  Sterimol/L: 14.2257 
 
 Surface and Volume Properties
  Accessible surface: 540.579  Positive charged surface: 373.773  Negative charged surface: 160.944  Volume: 311.5
  Hydrophobic surface: 421.584  Hydrophilic surface: 118.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03911764
SIAL-ZINC00057283