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ASINEX-ZINC02814281

 MMsINC code: MMs00278421
Type: Ionized
Formula: C14H24N3O3S-
SMILES:   S=C(NC1CCCCC1)NCCCC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C14H25N3O3S/c1-10(18)16-12(13(19)20)8-5-9-15-14(21)17-11-6-3-2-4-7-11/h11-12H,2-9H2,1H3,(H,16,18)(H,19,20)(H2,15,17,21)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=7.30626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.43 g/mol  logS: -3.13187  SlogP: -0.182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524227  Sterimol/B1: 2.23255  Sterimol/B2: 3.3849  Sterimol/B3: 3.94784
  Sterimol/B4: 8.05258  Sterimol/L: 17.6551 
 
 Surface and Volume Properties
  Accessible surface: 599.977  Positive charged surface: 392.588  Negative charged surface: 207.389  Volume: 306.375
  Hydrophobic surface: 386.851  Hydrophilic surface: 213.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00278420
ASINEX-ZINC02814281