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ASINEX-ZINC00127436

 MMsINC code: MMs00079507
Type: Tautomer
Formula: C16H17ClN2OS
SMILES:   Clc1ccc(NC(=O)C2=C3C(SC2=N)CC(CC3)C)cc1
InChI:   InChI=1/C16H17ClN2OS/c1-9-2-7-12-13(8-9)21-15(18)14(12)16(20)19-11-5-3-10(17)4-6-11/h3-6,9,13,18H,2,7-8H2,1H3,(H,19,20)/b18-15+/t9-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.844 g/mol  logS: -6.03979  SlogP: 4.48777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857372  Sterimol/B1: 2.17079  Sterimol/B2: 3.13226  Sterimol/B3: 4.56208
  Sterimol/B4: 6.40979  Sterimol/L: 15.9702 
 
 Surface and Volume Properties
  Accessible surface: 535.362  Positive charged surface: 272.198  Negative charged surface: 263.164  Volume: 289.75
  Hydrophobic surface: 383.029  Hydrophilic surface: 152.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00079505
ASINEX-ZINC00127436