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IFLAB-ZINC04357201

 MMsINC code: MMs02046747
Type: Neutral
Formula: C17H25N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCC)c1ccc(cc1)C
InChI:   InChI=1/C17H25N3O5S/c1-3-9-18-16(21)17(22)19-12-15-20(10-4-11-25-15)26(23,24)14-7-5-13(2)6-8-14/h5-8,15H,3-4,9-12H2,1-2H3,(H,18,21)(H,19,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=89.1431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.469 g/mol  logS: -3.02046  SlogP: 0.37452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719759  Sterimol/B1: 3.57105  Sterimol/B2: 4.70772  Sterimol/B3: 4.77901
  Sterimol/B4: 7.86829  Sterimol/L: 18.2898 
 
 Surface and Volume Properties
  Accessible surface: 643.88  Positive charged surface: 433.464  Negative charged surface: 210.416  Volume: 348.125
  Hydrophobic surface: 490.65  Hydrophilic surface: 153.23
 
 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.