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IBS-ZINC03999863

 MMsINC code: MMs01873782
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S=C1N(CC)C(=O)C(C2OCc3c2c(O)c(nc3)C)C(=O)N1CC
InChI:   InChI=1/C16H19N3O4S/c1-4-18-14(21)11(15(22)19(5-2)16(18)24)13-10-9(7-23-13)6-17-8(3)12(10)20/h6,11,13,20H,4-5,7H2,1-3H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=76.3042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -2.70623  SlogP: 1.64052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165838  Sterimol/B1: 2.50505  Sterimol/B2: 2.54014  Sterimol/B3: 5.81522
  Sterimol/B4: 7.91303  Sterimol/L: 14.4227 
 
 Surface and Volume Properties
  Accessible surface: 538.19  Positive charged surface: 360.545  Negative charged surface: 177.645  Volume: 308.875
  Hydrophobic surface: 339.937  Hydrophilic surface: 198.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.