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ENAMINE-ZINC02638706

 MMsINC code: MMs01267451
Type: Tautomer
Formula: C22H25ClN4O3S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)CC(=O)Nc2sc3CC(CCc3c2C#N)C)cc1
InChI:   InChI=1/C22H25ClN4O3S2/c1-15-2-7-18-19(13-24)22(31-20(18)12-15)25-21(28)14-26-8-10-27(11-9-26)32(29,30)17-5-3-16(23)4-6-17/h3-6,15H,2,7-12,14H2,1H3,(H,25,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.052 g/mol  logS: -5.99586  SlogP: 3.34292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283599  Sterimol/B1: 3.15065  Sterimol/B2: 3.35703  Sterimol/B3: 4.56565
  Sterimol/B4: 9.02687  Sterimol/L: 21.2693 
 
 Surface and Volume Properties
  Accessible surface: 762.042  Positive charged surface: 450.75  Negative charged surface: 311.292  Volume: 433.625
  Hydrophobic surface: 585.058  Hydrophilic surface: 176.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01267450
ENAMINE-ZINC02638706