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NCID-ZINC05742741

 MMsINC code: MMs02493635
Type: Neutral
Formula: C20H28N2O3S2
SMILES:   S(Cc1ccccc1)C(SCc1ccccc1)C(N)C(O)C(O)C(O)CN
InChI:   InChI=1/C20H28N2O3S2/c21-11-16(23)18(24)19(25)17(22)20(26-12-14-7-3-1-4-8-14)27-13-15-9-5-2-6-10-15/h1-10,16-20,23-25H,11-13,21-22H2/t16-,17-,18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=120.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.587 g/mol  logS: -3.76593  SlogP: 2.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827149  Sterimol/B1: 2.94796  Sterimol/B2: 3.04193  Sterimol/B3: 4.13752
  Sterimol/B4: 12.6513  Sterimol/L: 16.9611 
 
 Surface and Volume Properties
  Accessible surface: 692.281  Positive charged surface: 423.124  Negative charged surface: 269.157  Volume: 393.625
  Hydrophobic surface: 464.098  Hydrophilic surface: 228.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02493636
NCID-ZINC05742741