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ENAMINE-ZINC05950840

 MMsINC code: MMs01648461
Type: Neutral
Formula: C17H27N3O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(C(=O)N1CC(OC(C1)C)C)C
InChI:   InChI=1/C17H27N3O4S2/c1-13-11-19(12-14(2)24-13)17(21)15(3)18-6-8-20(9-7-18)26(22,23)16-5-4-10-25-16/h4-5,10,13-15H,6-9,11-12H2,1-3H3/t13-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=109.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.552 g/mol  logS: -2.64987  SlogP: 1.0787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561854  Sterimol/B1: 2.28566  Sterimol/B2: 3.5504  Sterimol/B3: 4.69678
  Sterimol/B4: 7.05097  Sterimol/L: 18.6475 
 
 Surface and Volume Properties
  Accessible surface: 643.692  Positive charged surface: 408.613  Negative charged surface: 235.079  Volume: 364.125
  Hydrophobic surface: 499.135  Hydrophilic surface: 144.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01648462
ENAMINE-ZINC05950840