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CHEMDIV-ZINC07006231

 MMsINC code: MMs01071340
Type: Ionized
Formula: C16H26N3O4S2+
SMILES:   s1cc(S(=O)(=O)N2CCC([NH+](CC3OCCC3)C)CC2)cc1C(=O)N
InChI:   InChI=1/C16H25N3O4S2/c1-18(10-13-3-2-8-23-13)12-4-6-19(7-5-12)25(21,22)14-9-15(16(17)20)24-11-14/h9,11-13H,2-8,10H2,1H3,(H2,17,20)/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=15.5876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.533 g/mol  logS: -2.47813  SlogP: -0.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101433  Sterimol/B1: 2.63938  Sterimol/B2: 3.20912  Sterimol/B3: 4.58188
  Sterimol/B4: 7.71791  Sterimol/L: 16.1592 
 
 Surface and Volume Properties
  Accessible surface: 622.516  Positive charged surface: 421.349  Negative charged surface: 201.167  Volume: 350.5
  Hydrophobic surface: 420.227  Hydrophilic surface: 202.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01071339
CHEMDIV-ZINC07006231