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IFLAB-ZINC04337028

 MMsINC code: MMs02042883
Type: Neutral
Formula: C16H23N3O5S
SMILES:   S(=O)(=O)(N1CCOC1CNC(=O)C(=O)NCC(C)C)c1ccccc1
InChI:   InChI=1/C16H23N3O5S/c1-12(2)10-17-15(20)16(21)18-11-14-19(8-9-24-14)25(22,23)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=52.9525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.442 g/mol  logS: -2.54654  SlogP: -0.078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128184  Sterimol/B1: 3.02537  Sterimol/B2: 3.07159  Sterimol/B3: 4.38569
  Sterimol/B4: 6.677  Sterimol/L: 15.1985 
 
 Surface and Volume Properties
  Accessible surface: 573.24  Positive charged surface: 377.775  Negative charged surface: 195.466  Volume: 333.25
  Hydrophobic surface: 402.066  Hydrophilic surface: 171.174
 
 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.