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ENAMINE-ZINC02638705

 MMsINC code: MMs01267448
Type: Neutral
Formula: C22H26ClN4O3S2+
SMILES:   Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)Nc2sc3CC(CCc3c2C#N)C)cc
1
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)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.06 g/mol  logS: -5.97147  SlogP: 1.92582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524853  Sterimol/B1: 3.43696  Sterimol/B2: 3.59368  Sterimol/B3: 4.74424
  Sterimol/B4: 7.87863  Sterimol/L: 19.8979 
 
 Surface and Volume Properties
  Accessible surface: 744.653  Positive charged surface: 442.882  Negative charged surface: 301.771  Volume: 435.875
  Hydrophobic surface: 541.867  Hydrophilic surface: 202.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01267449
ENAMINE-ZINC02638705