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NIH-ZINC04312949

 MMsINC code: MMs02534137
Type: Neutral
Formula: C22H31N3O6S2
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCCC1C(=O)NC1CCS(=O)(=O)C1)c1ccc(
cc1)C
InChI:   InChI=1/C22H31N3O6S2/c1-16-4-6-19(7-5-16)33(30,31)24-12-8-17(9-13-24)22(27)25-11-2-3-20(25)21(26)23-18-10-14-32(28,29)15-18/h4-7,17-18,20H,2-3,8-15H2,1H3,(H,23,26)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.637 g/mol  logS: -3.33453  SlogP: 0.69002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107206  Sterimol/B1: 2.13828  Sterimol/B2: 3.41963  Sterimol/B3: 4.99136
  Sterimol/B4: 11.4772  Sterimol/L: 16.6901 
 
 Surface and Volume Properties
  Accessible surface: 749.315  Positive charged surface: 466.016  Negative charged surface: 283.299  Volume: 438
  Hydrophobic surface: 570.018  Hydrophilic surface: 179.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.