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MAYBRIDGE-ZINC00136095

 MMsINC code: MMs02138333
Type: Neutral
Formula: C16H21ClN2OS
SMILES:   Clc1ccc(SCC(=O)NC2CC3N(C(C2)CC3)C)cc1
InChI:   InChI=1/C16H21ClN2OS/c1-19-13-4-5-14(19)9-12(8-13)18-16(20)10-21-15-6-2-11(17)3-7-15/h2-3,6-7,12-14H,4-5,8-10H2,1H3,(H,18,20)/t12-,13+,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.876 g/mol  logS: -4.31579  SlogP: 3.1735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560148  Sterimol/B1: 2.78013  Sterimol/B2: 3.55921  Sterimol/B3: 3.72088
  Sterimol/B4: 5.9328  Sterimol/L: 17.0894 
 
 Surface and Volume Properties
  Accessible surface: 554.581  Positive charged surface: 326.16  Negative charged surface: 228.421  Volume: 302.875
  Hydrophobic surface: 489.176  Hydrophilic surface: 65.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02138334
MAYBRIDGE-ZINC00136095