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IFLAB-ZINC04569540

 MMsINC code: MMs02059843
Type: Neutral
Formula: C15H23N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCCC1CNC(=O)C(=O)NCCCOC
InChI:   InChI=1/C15H23N3O5S2/c1-23-9-4-7-16-14(19)15(20)17-11-12-5-2-8-18(12)25(21,22)13-6-3-10-24-13/h3,6,10,12H,2,4-5,7-9,11H2,1H3,(H,16,19)(H,17,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=57.7789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.497 g/mol  logS: -2.50538  SlogP: 0.1701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304997  Sterimol/B1: 3.05819  Sterimol/B2: 4.66023  Sterimol/B3: 5.73385
  Sterimol/B4: 5.80346  Sterimol/L: 19.3264 
 
 Surface and Volume Properties
  Accessible surface: 653.036  Positive charged surface: 438.365  Negative charged surface: 214.671  Volume: 343.625
  Hydrophobic surface: 494.418  Hydrophilic surface: 158.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.