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CHEMBLOCK-ZINC04770487

 MMsINC code: MMs00578186
Type: Neutral
Formula: C17H25N3O4S
SMILES:   S(=O)(=O)(C)c1cc(NC(=O)CCCCCC2NC(=O)NC2C)ccc1
InChI:   InChI=1/C17H25N3O4S/c1-12-15(20-17(22)18-12)9-4-3-5-10-16(21)19-13-7-6-8-14(11-13)25(2,23)24/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,19,21)(H2,18,20,22)/t12-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=43.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.47 g/mol  logS: -3.21995  SlogP: 2.049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263609  Sterimol/B1: 2.25888  Sterimol/B2: 3.05563  Sterimol/B3: 4.67934
  Sterimol/B4: 5.71097  Sterimol/L: 21.2802 
 
 Surface and Volume Properties
  Accessible surface: 662.907  Positive charged surface: 425.937  Negative charged surface: 236.971  Volume: 341.25
  Hydrophobic surface: 427.362  Hydrophilic surface: 235.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.