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CHEMDIV-ZINC05028693

 MMsINC code: MMs00980140
Type: Neutral
Formula: C20H29N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C(C)C)C(=O)NC3CCCCC3C)ccc2nc1C
InChI:   InChI=1/C20H29N3O3S2/c1-12(2)19(20(24)22-16-8-6-5-7-13(16)3)23-28(25,26)15-9-10-17-18(11-15)27-14(4)21-17/h9-13,16,19,23H,5-8H2,1-4H3,(H,22,24)/t13-,16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=39.4629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.602 g/mol  logS: -4.47649  SlogP: 3.60252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153222  Sterimol/B1: 2.967  Sterimol/B2: 5.23507  Sterimol/B3: 6.18322
  Sterimol/B4: 7.31476  Sterimol/L: 15.3128 
 
 Surface and Volume Properties
  Accessible surface: 649.493  Positive charged surface: 397.251  Negative charged surface: 252.242  Volume: 396.125
  Hydrophobic surface: 494.111  Hydrophilic surface: 155.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.