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CHEMDIV-ZINC06894350

 MMsINC code: MMs01055952
Type: Neutral
Formula: C19H31N3O3S2
SMILES:   s1cccc1CCNC(=O)C1CCCN(S(=O)(=O)N(C)C2CCCCC2)C1
InChI:   InChI=1/C19H31N3O3S2/c1-21(17-8-3-2-4-9-17)27(24,25)22-13-5-7-16(15-22)19(23)20-12-11-18-10-6-14-26-18/h6,10,14,16-17H,2-5,7-9,11-13,15H2,1H3,(H,20,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=2.44764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.607 g/mol  logS: -2.83606  SlogP: 2.62807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053198  Sterimol/B1: 1.96921  Sterimol/B2: 3.81978  Sterimol/B3: 5.05607
  Sterimol/B4: 7.43859  Sterimol/L: 21.2871 
 
 Surface and Volume Properties
  Accessible surface: 684.923  Positive charged surface: 463.34  Negative charged surface: 221.584  Volume: 388.625
  Hydrophobic surface: 596.296  Hydrophilic surface: 88.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.