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PUBCHEM-ZINC01355697

 MMsINC code: MMs02798966
Type: Neutral
Formula: C21H21ClN4O3S2
SMILES:   Clc1ccc(cc1)-c1[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1
InChI:   InChI=1/C21H21ClN4O3S2/c22-16-5-3-15(4-6-16)19-13-23-21(25-19)30-14-20(27)24-17-7-9-18(10-8-17)31(28,29)26-11-1-2-12-26/h3-10,13H,1-2,11-12,14H2,(H,23,25)(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.009 g/mol  logS: -7.20408  SlogP: 4.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247903  Sterimol/B1: 2.84566  Sterimol/B2: 3.76022  Sterimol/B3: 4.95224
  Sterimol/B4: 5.02388  Sterimol/L: 25.6378 
 
 Surface and Volume Properties
  Accessible surface: 749.478  Positive charged surface: 415.267  Negative charged surface: 334.211  Volume: 414
  Hydrophobic surface: 568.856  Hydrophilic surface: 180.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.