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ENAMINE-ZINC03206349

 MMsINC code: MMs01306146
Type: Neutral
Formula: C18H22ClN3OS
SMILES:   Clc1cc(NC(=O)NC(C(N2CCCC2)c2sccc2)C)ccc1
InChI:   InChI=1/C18H22ClN3OS/c1-13(20-18(23)21-15-7-4-6-14(19)12-15)17(16-8-5-11-24-16)22-9-2-3-10-22/h4-8,11-13,17H,2-3,9-10H2,1H3,(H2,20,21,23)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.913 g/mol  logS: -4.51453  SlogP: 4.8441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101555  Sterimol/B1: 2.06183  Sterimol/B2: 2.56182  Sterimol/B3: 6.29424
  Sterimol/B4: 7.93137  Sterimol/L: 16.3878 
 
 Surface and Volume Properties
  Accessible surface: 606.034  Positive charged surface: 337.468  Negative charged surface: 268.566  Volume: 341.125
  Hydrophobic surface: 547.536  Hydrophilic surface: 58.498
 
 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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Ions/Tautomers related molecules


MMs01306147
ENAMINE-ZINC03206349