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CHEMBRIDGE-ZINC01057522

 MMsINC code: MMs00655229
Type: Neutral
Formula: C21H28N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N(CCC)CCC)c1NC(=O)c1sccc1)C
InChI:   InChI=1/C21H28N2O2S2/c1-4-10-23(11-5-2)21(25)18-15-9-8-14(3)13-17(15)27-20(18)22-19(24)16-7-6-12-26-16/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H,22,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=61.2581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.599 g/mol  logS: -5.82868  SlogP: 5.44884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158664  Sterimol/B1: 2.10483  Sterimol/B2: 6.00959  Sterimol/B3: 7.12958
  Sterimol/B4: 7.23177  Sterimol/L: 16.8026 
 
 Surface and Volume Properties
  Accessible surface: 669.259  Positive charged surface: 413.804  Negative charged surface: 255.455  Volume: 395.375
  Hydrophobic surface: 554.077  Hydrophilic surface: 115.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.