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ASINEX-ZINC01366039

 MMsINC code: MMs00248793
Type: Neutral
Formula: C18H21N5OS
SMILES:   S(CC(=O)N1C(CCCC1C)C)c1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C18H21N5OS/c1-11-6-5-7-12(2)23(11)15(24)10-25-18-20-17-16(21-22-18)13-8-3-4-9-14(13)19-17/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,19,20,22)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.466 g/mol  logS: -6.24873  SlogP: 3.3877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029711  Sterimol/B1: 2.28803  Sterimol/B2: 2.77594  Sterimol/B3: 5.09415
  Sterimol/B4: 5.95013  Sterimol/L: 18.7927 
 
 Surface and Volume Properties
  Accessible surface: 609.003  Positive charged surface: 369.133  Negative charged surface: 233.909  Volume: 332
  Hydrophobic surface: 424.019  Hydrophilic surface: 184.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.