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ASINEX-ZINC04476214

 MMsINC code: MMs00339854
Type: Ionized
Formula: C17H22N3O2S-
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCCCCC(=O)[O-])C
InChI:   InChI=1/C17H23N3O2S/c1-11-19-16(18-10-6-2-3-9-14(21)22)15-12-7-4-5-8-13(12)23-17(15)20-11/h2-10H2,1H3,(H,21,22)(H,18,19,20)/p-1

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Potential Energy
Epot(MMFF94)=13.6412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.448 g/mol  logS: -4.48501  SlogP: 2.60066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230226  Sterimol/B1: 2.0752  Sterimol/B2: 2.93819  Sterimol/B3: 2.95677
  Sterimol/B4: 10.3291  Sterimol/L: 17.9972 
 
 Surface and Volume Properties
  Accessible surface: 608.605  Positive charged surface: 414.466  Negative charged surface: 188.913  Volume: 318.5
  Hydrophobic surface: 461.516  Hydrophilic surface: 147.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00339853
ASINEX-ZINC04476214