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ENAMINE-ZINC04864583

 MMsINC code: MMs01559136
Type: Neutral
Formula: C20H20N3O3S+
SMILES:   S(=O)(=O)(N1CCCc2c1cccc2)c1cc(ccc1)C(=O)c1[nH+]ccn1C
InChI:   InChI=1/C20H19N3O3S/c1-22-13-11-21-20(22)19(24)16-7-4-9-17(14-16)27(25,26)23-12-5-8-15-6-2-3-10-18(15)23/h2-4,6-7,9-11,13-14H,5,8,12H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=81.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -3.88641  SlogP: 2.57087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143781  Sterimol/B1: 3.28575  Sterimol/B2: 3.82034  Sterimol/B3: 5.59534
  Sterimol/B4: 7.56092  Sterimol/L: 15.0315 
 
 Surface and Volume Properties
  Accessible surface: 591.602  Positive charged surface: 418.398  Negative charged surface: 173.203  Volume: 351.75
  Hydrophobic surface: 421.285  Hydrophilic surface: 170.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01559137
ENAMINE-ZINC04864583