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IFLAB-ZINC04357212

 MMsINC code: MMs02046751
Type: Neutral
Formula: C17H25N3O6S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCCO)c1ccc(cc1)C
InChI:   InChI=1/C17H25N3O6S/c1-13-4-6-14(7-5-13)27(24,25)20-9-3-11-26-15(20)12-19-17(23)16(22)18-8-2-10-21/h4-7,15,21H,2-3,8-12H2,1H3,(H,18,22)(H,19,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=93.3456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.468 g/mol  logS: -2.49071  SlogP: -0.65308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856831  Sterimol/B1: 2.51442  Sterimol/B2: 3.69511  Sterimol/B3: 4.08494
  Sterimol/B4: 10.4927  Sterimol/L: 18.7539 
 
 Surface and Volume Properties
  Accessible surface: 662.694  Positive charged surface: 464.045  Negative charged surface: 198.649  Volume: 356.25
  Hydrophobic surface: 491.992  Hydrophilic surface: 170.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.