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IFLAB-ZINC03016158

 MMsINC code: MMs02004799
Type: Neutral
Formula: C15H21N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC)c1ccccc1
InChI:   InChI=1/C15H21N3O5S/c1-2-16-14(19)15(20)17-11-13-18(9-6-10-23-13)24(21,22)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,19)(H,17,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=86.4715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.415 g/mol  logS: -2.34477  SlogP: -0.324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960901  Sterimol/B1: 3.93193  Sterimol/B2: 4.23769  Sterimol/B3: 4.72935
  Sterimol/B4: 7.2063  Sterimol/L: 16.273 
 
 Surface and Volume Properties
  Accessible surface: 585.56  Positive charged surface: 385.2  Negative charged surface: 200.36  Volume: 312.75
  Hydrophobic surface: 432.502  Hydrophilic surface: 153.058
 
 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.