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ENAMINE-ZINC03235238

 MMsINC code: MMs01321370
Type: Neutral
Formula: C28H27ClN3O3S2+
SMILES:   Clc1sc(S(=O)(=O)Nc2ccc(cc2)C(=O)N2CC[NH+](CC2)C(c2ccccc2)c2c
cccc2)cc1
InChI:   InChI=1/C28H26ClN3O3S2/c29-25-15-16-26(36-25)37(34,35)30-24-13-11-23(12-14-24)28(33)32-19-17-31(18-20-32)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,27,30H,17-20H2/p+1

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Potential Energy
Epot(MMFF94)=102.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.127 g/mol  logS: -7.65556  SlogP: 4.4281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500989  Sterimol/B1: 2.50161  Sterimol/B2: 3.85432  Sterimol/B3: 3.97896
  Sterimol/B4: 10.0128  Sterimol/L: 21.3391 
 
 Surface and Volume Properties
  Accessible surface: 838.392  Positive charged surface: 437.024  Negative charged surface: 401.368  Volume: 500.75
  Hydrophobic surface: 709.562  Hydrophilic surface: 128.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01321371
ENAMINE-ZINC03235238