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IFLAB-ZINC00937604

 MMsINC code: MMs01980673
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)C(Oc1ccccc1)C
InChI:   InChI=1/C20H21N3O4S2/c1-14(27-15-7-3-2-4-8-15)19(24)22-20-21-17-10-9-16(13-18(17)28-20)29(25,26)23-11-5-6-12-23/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,21,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -5.51169  SlogP: 3.4868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399104  Sterimol/B1: 2.33621  Sterimol/B2: 3.03333  Sterimol/B3: 5.66028
  Sterimol/B4: 5.94806  Sterimol/L: 21.7083 
 
 Surface and Volume Properties
  Accessible surface: 694.096  Positive charged surface: 399.967  Negative charged surface: 294.129  Volume: 379.625
  Hydrophobic surface: 541.422  Hydrophilic surface: 152.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.