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ENAMINE-ZINC03244562

 MMsINC code: MMs01326823
Type: Tautomer
Formula: C21H27ClN4O3S
SMILES:   Clc1ccc(cc1)C(=O)c1sc(NC(C)C)c(C(=O)NCCN2CCOCC2)c1N
InChI:   InChI=1/C21H27ClN4O3S/c1-13(2)25-21-16(20(28)24-7-8-26-9-11-29-12-10-26)17(23)19(30-21)18(27)14-3-5-15(22)6-4-14/h3-6,13,25H,7-12,23H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.991 g/mol  logS: -4.81717  SlogP: 3.097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058302  Sterimol/B1: 2.69653  Sterimol/B2: 2.99872  Sterimol/B3: 5.23232
  Sterimol/B4: 8.90892  Sterimol/L: 20.9872 
 
 Surface and Volume Properties
  Accessible surface: 749.073  Positive charged surface: 488.293  Negative charged surface: 260.78  Volume: 410.875
  Hydrophobic surface: 576.618  Hydrophilic surface: 172.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01326822
ENAMINE-ZINC03244562