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CHEMDIV-ZINC06919070

 MMsINC code: MMs01062672
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(N(CC(=O)NCc1ccccc1)C2=O)C
InChI:   InChI=1/C20H21N3O2S/c1-13-22-19-18(15-9-5-6-10-16(15)26-19)20(25)23(13)12-17(24)21-11-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=50.0604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.08711  SlogP: 3.71534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299472  Sterimol/B1: 2.43489  Sterimol/B2: 3.08745  Sterimol/B3: 3.49689
  Sterimol/B4: 8.35081  Sterimol/L: 19.0224 
 
 Surface and Volume Properties
  Accessible surface: 631.927  Positive charged surface: 395.386  Negative charged surface: 236.541  Volume: 346.75
  Hydrophobic surface: 545.225  Hydrophilic surface: 86.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.