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ASINEX-ZINC01409737

 MMsINC code: MMs00253577
Type: Neutral
Formula: C14H14ClN3O3S
SMILES:   Clc1c2nc(sc2ccc1)N/C(/O)=C/C(=O)N1CCOCC1
InChI:   InChI=1/C14H14ClN3O3S/c15-9-2-1-3-10-13(9)17-14(22-10)16-11(19)8-12(20)18-4-6-21-7-5-18/h1-3,8,19H,4-7H2,(H,16,17)/b11-8-

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Potential Energy
Epot(MMFF94)=60.8677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.803 g/mol  logS: -3.7964  SlogP: 2.6198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139947  Sterimol/B1: 2.93141  Sterimol/B2: 3.20056  Sterimol/B3: 3.22051
  Sterimol/B4: 5.89467  Sterimol/L: 17.6095 
 
 Surface and Volume Properties
  Accessible surface: 543.991  Positive charged surface: 332.27  Negative charged surface: 211.72  Volume: 283.375
  Hydrophobic surface: 434.929  Hydrophilic surface: 109.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00253578
ASINEX-ZINC01409737


MMs00253580
ASINEX-ZINC01409737


MMs00253579
ASINEX-ZINC01409737


MMs00253581
ASINEX-ZINC01409737