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ANALYTICONDISCOVERY-ZINC05398600

 MMsINC code: MMs00036205
Type: Neutral
Formula: C14H19N3O4S
SMILES:   s1cccc1C(=O)N1CCNCC1C(=O)NC(C(OC)=O)C
InChI:   InChI=1/C14H19N3O4S/c1-9(14(20)21-2)16-12(18)10-8-15-5-6-17(10)13(19)11-4-3-7-22-11/h3-4,7,9-10,15H,5-6,8H2,1-2H3,(H,16,18)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=128.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.389 g/mol  logS: -2.05542  SlogP: -0.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069752  Sterimol/B1: 2.13823  Sterimol/B2: 4.03508  Sterimol/B3: 4.63736
  Sterimol/B4: 7.56951  Sterimol/L: 15.4454 
 
 Surface and Volume Properties
  Accessible surface: 558.065  Positive charged surface: 384.281  Negative charged surface: 173.784  Volume: 292
  Hydrophobic surface: 427.917  Hydrophilic surface: 130.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.