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IFLAB-ZINC04061813

 MMsINC code: MMs02011002
Type: Ionized
Formula: C20H28N3O3S2+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=S)Nc1cc(OC)ccc1OC)C
InChI:   InChI=1/C20H27N3O3S2/c1-14(19(18-5-4-12-28-18)23-8-10-26-11-9-23)21-20(27)22-16-13-15(24-2)6-7-17(16)25-3/h4-7,12-14,19H,8-11H2,1-3H3,(H2,21,22,27)/p+1/t14-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=97.9962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.594 g/mol  logS: -4.81235  SlogP: 2.1921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779953  Sterimol/B1: 2.34767  Sterimol/B2: 5.77508  Sterimol/B3: 6.28713
  Sterimol/B4: 6.57947  Sterimol/L: 17.1828 
 
 Surface and Volume Properties
  Accessible surface: 690.845  Positive charged surface: 495.596  Negative charged surface: 195.249  Volume: 408.125
  Hydrophobic surface: 578.205  Hydrophilic surface: 112.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs02011001
IFLAB-ZINC04061813