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CHEMDIV-ZINC04193190

 MMsINC code: MMs00931974
Type: Neutral
Formula: C20H25N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCC=1CCCCC=1)CS(=O)(=O)C2
InChI:   InChI=1/C20H25N3O3S2/c24-19(21-11-10-14-4-2-1-3-5-14)15-6-8-16(9-7-15)22-20-23-17-12-28(25,26)13-18(17)27-20/h4,6-9,17-18H,1-3,5,10-13H2,(H,21,24)(H,22,23)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=73.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.57 g/mol  logS: -5.25191  SlogP: 2.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319058  Sterimol/B1: 2.36725  Sterimol/B2: 2.98178  Sterimol/B3: 4.38915
  Sterimol/B4: 7.73136  Sterimol/L: 21.4686 
 
 Surface and Volume Properties
  Accessible surface: 692.693  Positive charged surface: 433.968  Negative charged surface: 258.725  Volume: 379.625
  Hydrophobic surface: 494.843  Hydrophilic surface: 197.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.