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CHEMDIV-ZINC07006231

 MMsINC code: MMs01071339
Type: Neutral
Formula: C16H25N3O4S2
SMILES:   s1cc(S(=O)(=O)N2CCC(N(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)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=50.3244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.525 g/mol  logS: -2.50252  SlogP: 1.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619114  Sterimol/B1: 2.90192  Sterimol/B2: 3.10044  Sterimol/B3: 4.93862
  Sterimol/B4: 6.02607  Sterimol/L: 18.7398 
 
 Surface and Volume Properties
  Accessible surface: 618.166  Positive charged surface: 412.267  Negative charged surface: 205.899  Volume: 344.375
  Hydrophobic surface: 446.392  Hydrophilic surface: 171.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01071340
CHEMDIV-ZINC07006231