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ENAMINE-ZINC06881439

 MMsINC code: MMs01709747
Type: Neutral
Formula: C21H23ClN4OS
SMILES:   Clc1ccc(cc1)CNC(=O)CN1CCN(CC1)Cc1sc2c(n1)cccc2
InChI:   InChI=1/C21H23ClN4OS/c22-17-7-5-16(6-8-17)13-23-20(27)14-25-9-11-26(12-10-25)15-21-24-18-3-1-2-4-19(18)28-21/h1-8H,9-15H2,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.961 g/mol  logS: -4.49475  SlogP: 3.9165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395709  Sterimol/B1: 2.40065  Sterimol/B2: 3.01948  Sterimol/B3: 4.34735
  Sterimol/B4: 8.53646  Sterimol/L: 21.5609 
 
 Surface and Volume Properties
  Accessible surface: 716.399  Positive charged surface: 432.274  Negative charged surface: 284.126  Volume: 387.625
  Hydrophobic surface: 646.924  Hydrophilic surface: 69.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01709748
ENAMINE-ZINC06881439