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IBS-ZINC05340418

 MMsINC code: MMs01939895
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S1(=O)(=O)CC(NC(=O)c2[nH]nc(c2)-c2ccc(C)c(C)c2O)CC1
InChI:   InChI=1/C16H19N3O4S/c1-9-3-4-12(15(20)10(9)2)13-7-14(19-18-13)16(21)17-11-5-6-24(22,23)8-11/h3-4,7,11,20H,5-6,8H2,1-2H3,(H,17,21)(H,18,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=61.2063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -3.24937  SlogP: 1.31604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238433  Sterimol/B1: 3.23861  Sterimol/B2: 3.45733  Sterimol/B3: 3.79092
  Sterimol/B4: 5.04843  Sterimol/L: 18.4461 
 
 Surface and Volume Properties
  Accessible surface: 588.485  Positive charged surface: 336.795  Negative charged surface: 251.689  Volume: 309.875
  Hydrophobic surface: 381.427  Hydrophilic surface: 207.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.