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IFLAB-ZINC03016038

 MMsINC code: MMs02004771
Type: Neutral
Formula: C16H20ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CC2)cc1
InChI:   InChI=1/C16H20ClN3O5S/c17-11-2-6-13(7-3-11)26(23,24)20-8-1-9-25-14(20)10-18-15(21)16(22)19-12-4-5-12/h2-3,6-7,12,14H,1,4-5,8-10H2,(H,18,21)(H,19,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=101.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.871 g/mol  logS: -3.30423  SlogP: 0.4719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11487  Sterimol/B1: 2.40431  Sterimol/B2: 4.61605  Sterimol/B3: 5.31387
  Sterimol/B4: 8.05031  Sterimol/L: 17.1502 
 
 Surface and Volume Properties
  Accessible surface: 629.724  Positive charged surface: 367.786  Negative charged surface: 261.937  Volume: 339
  Hydrophobic surface: 466.062  Hydrophilic surface: 163.662
 
 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.