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CHEMBLOCK-ZINC04577209

 MMsINC code: MMs00558579
Type: Neutral
Formula: C19H18N2O4S2
SMILES:   S1CC(NC1c1cc(CSc2oc3c(n2)cccc3)c(OC)cc1)C(O)=O
InChI:   InChI=1/C19H18N2O4S2/c1-24-15-7-6-11(17-20-14(10-26-17)18(22)23)8-12(15)9-27-19-21-13-4-2-3-5-16(13)25-19/h2-8,14,17,20H,9-10H2,1H3,(H,22,23)/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.495 g/mol  logS: -6.2141  SlogP: 4.2788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390714  Sterimol/B1: 2.19726  Sterimol/B2: 3.52866  Sterimol/B3: 4.18305
  Sterimol/B4: 8.72985  Sterimol/L: 20.9966 
 
 Surface and Volume Properties
  Accessible surface: 667.193  Positive charged surface: 399.322  Negative charged surface: 267.871  Volume: 354.625
  Hydrophobic surface: 430.674  Hydrophilic surface: 236.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00558580
CHEMBLOCK-ZINC04577209