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CHEMDIV-ZINC04734419

 MMsINC code: MMs00946247
Type: Neutral
Formula: C20H28N4O4S2
SMILES:   s1cccc1S(=O)(=O)NCC(=O)NCCCN1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H28N4O4S2/c1-28-18-7-5-17(6-8-18)24-13-11-23(12-14-24)10-3-9-21-19(25)16-22-30(26,27)20-4-2-15-29-20/h2,4-8,15,22H,3,9-14,16H2,1H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=140.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.6 g/mol  logS: -3.38107  SlogP: 1.3635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350205  Sterimol/B1: 3.02086  Sterimol/B2: 3.89197  Sterimol/B3: 4.88419
  Sterimol/B4: 6.48123  Sterimol/L: 23.9166 
 
 Surface and Volume Properties
  Accessible surface: 759.28  Positive charged surface: 498.589  Negative charged surface: 260.691  Volume: 407.875
  Hydrophobic surface: 597.918  Hydrophilic surface: 161.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs00946248
CHEMDIV-ZINC04734419