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ASINEX-ZINC04023672

 MMsINC code: MMs00297138
Type: Ionized
Formula: C16H21N2O2S-
SMILES:   S(CCC(NC1=NC(Cc2c1cccc2)(C)C)C(=O)[O-])C
InChI:   InChI=1/C16H22N2O2S/c1-16(2)10-11-6-4-5-7-12(11)14(18-16)17-13(15(19)20)8-9-21-3/h4-7,13H,8-10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.422 g/mol  logS: -3.91401  SlogP: 1.22907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242328  Sterimol/B1: 2.36182  Sterimol/B2: 3.56686  Sterimol/B3: 6.0131
  Sterimol/B4: 7.77549  Sterimol/L: 13.2562 
 
 Surface and Volume Properties
  Accessible surface: 530.889  Positive charged surface: 305.453  Negative charged surface: 225.436  Volume: 302.375
  Hydrophobic surface: 373.332  Hydrophilic surface: 157.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00297137
ASINEX-ZINC04023672