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ASINEX-ZINC05017989

 MMsINC code: MMs00437015
Type: Neutral
Formula: C11H18N2O4S
SMILES:   S=C(NC1CCCCC1)NC(CC(O)=O)C(O)=O
InChI:   InChI=1/C11H18N2O4S/c14-9(15)6-8(10(16)17)13-11(18)12-7-4-2-1-3-5-7/h7-8H,1-6H2,(H,14,15)(H,16,17)(H2,12,13,18)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=20.9112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.341 g/mol  logS: -2.16571  SlogP: 0.7111  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0851182  Sterimol/B1: 3.53875  Sterimol/B2: 3.87848  Sterimol/B3: 4.50758
  Sterimol/B4: 5.0907  Sterimol/L: 13.7018 
 
 Surface and Volume Properties
  Accessible surface: 489.556  Positive charged surface: 320.12  Negative charged surface: 169.436  Volume: 246.375
  Hydrophobic surface: 247.55  Hydrophilic surface: 242.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs00437016
ASINEX-ZINC05017989