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CHEMDIV-ZINC06918107

 MMsINC code: MMs01062181
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N(Cc1ccccc1)C)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O3S2/c1-23(11-14-5-3-2-4-6-14)19(24)15-7-9-16(10-8-15)21-20-22-17-12-28(25,26)13-18(17)27-20/h2-10,17-18H,11-13H2,1H3,(H,21,22)/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=110.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.94647  SlogP: 2.9055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443214  Sterimol/B1: 2.32999  Sterimol/B2: 2.8913  Sterimol/B3: 4.446
  Sterimol/B4: 6.30941  Sterimol/L: 20.3594 
 
 Surface and Volume Properties
  Accessible surface: 654.623  Positive charged surface: 381.596  Negative charged surface: 273.027  Volume: 368.75
  Hydrophobic surface: 477.763  Hydrophilic surface: 176.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.