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ENAMINE-ZINC06881372

 MMsINC code: MMs01709632
Type: Neutral
Formula: C21H22ClN3OS
SMILES:   Clc1ccccc1CNC(=O)CN1CC(CCC1)c1sc2c(n1)cccc2
InChI:   InChI=1/C21H22ClN3OS/c22-17-8-2-1-6-15(17)12-23-20(26)14-25-11-5-7-16(13-25)21-24-18-9-3-4-10-19(18)27-21/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.946 g/mol  logS: -4.93643  SlogP: 4.7119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047937  Sterimol/B1: 2.20869  Sterimol/B2: 3.08311  Sterimol/B3: 4.88129
  Sterimol/B4: 7.42937  Sterimol/L: 20.6986 
 
 Surface and Volume Properties
  Accessible surface: 680.149  Positive charged surface: 397.356  Negative charged surface: 282.792  Volume: 372.75
  Hydrophobic surface: 615.889  Hydrophilic surface: 64.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01709633
ENAMINE-ZINC06881372