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IFLAB-ZINC04338616

 MMsINC code: MMs02043488
Type: Neutral
Formula: C15H21N3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC)c1ccc(cc1)C
InChI:   InChI=1/C15H21N3O5S/c1-11-4-6-12(7-5-11)24(21,22)18-8-3-9-23-13(18)10-17-15(20)14(19)16-2/h4-7,13H,3,8-10H2,1-2H3,(H,16,19)(H,17,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=90.0688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.415 g/mol  logS: -2.49148  SlogP: -0.40568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138912  Sterimol/B1: 2.84981  Sterimol/B2: 3.72744  Sterimol/B3: 3.91387
  Sterimol/B4: 8.52575  Sterimol/L: 15.8571 
 
 Surface and Volume Properties
  Accessible surface: 581.755  Positive charged surface: 408.81  Negative charged surface: 172.945  Volume: 311.5
  Hydrophobic surface: 457.538  Hydrophilic surface: 124.217
 
 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.