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ASINEX-ZINC04861797

 MMsINC code: MMs00388459
Type: Neutral
Formula: C20H22N4OS
SMILES:   S(C)c1ccc(NC(=O)N2CC(CCC2)c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C20H22N4OS/c1-26-16-10-8-15(9-11-16)21-20(25)24-12-4-5-14(13-24)19-22-17-6-2-3-7-18(17)23-19/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,21,25)(H,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -4.85143  SlogP: 4.6963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408316  Sterimol/B1: 2.05208  Sterimol/B2: 3.79416  Sterimol/B3: 4.106
  Sterimol/B4: 8.58652  Sterimol/L: 19.5994 
 
 Surface and Volume Properties
  Accessible surface: 642.734  Positive charged surface: 389.957  Negative charged surface: 252.777  Volume: 351
  Hydrophobic surface: 528.499  Hydrophilic surface: 114.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.