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ASINEX-ZINC05018313

 MMsINC code: MMs00437267
Type: Neutral
Formula: C17H19N5O3S2
SMILES:   s1c(nnc1SCC=1NC(=O)NC(C=1C(OCC)=O)c1ccccc1C)N
InChI:   InChI=1/C17H19N5O3S2/c1-3-25-14(23)12-11(8-26-17-22-21-15(18)27-17)19-16(24)20-13(12)10-7-5-4-6-9(10)2/h4-7,13H,3,8H2,1-2H3,(H2,18,21)(H2,19,20,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=33.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.503 g/mol  logS: -6.3879  SlogP: 2.48762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107388  Sterimol/B1: 2.50873  Sterimol/B2: 3.3821  Sterimol/B3: 5.08376
  Sterimol/B4: 10.1549  Sterimol/L: 17.1726 
 
 Surface and Volume Properties
  Accessible surface: 628.482  Positive charged surface: 345.128  Negative charged surface: 283.354  Volume: 353.375
  Hydrophobic surface: 330.389  Hydrophilic surface: 298.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.