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CHEMDIV-ZINC06918197

 MMsINC code: MMs01062233
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)Nc1cc(C)c(cc1)C)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O3S2/c1-12-3-6-16(9-13(12)2)21-19(24)14-4-7-15(8-5-14)22-20-23-17-10-28(25,26)11-18(17)27-20/h3-9,17-18H,10-11H2,1-2H3,(H,21,24)(H,22,23)/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=107.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -6.05626  SlogP: 3.23604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420414  Sterimol/B1: 3.49425  Sterimol/B2: 3.97205  Sterimol/B3: 4.34609
  Sterimol/B4: 4.69807  Sterimol/L: 21.2151 
 
 Surface and Volume Properties
  Accessible surface: 675.082  Positive charged surface: 375.601  Negative charged surface: 299.481  Volume: 368.25
  Hydrophobic surface: 492.354  Hydrophilic surface: 182.728
 
 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.