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IFLAB-ZINC04086932

 MMsINC code: MMs02014706
Type: Ionized
Formula: C21H27N2O3S+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(OC)=O)c1NC(=O)CCc1ccccc1
InChI:   InChI=1/C21H26N2O3S/c1-14(2)23-12-11-16-17(13-23)27-20(19(16)21(25)26-3)22-18(24)10-9-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,22,24)/p+1

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Potential Energy
Epot(MMFF94)=52.9416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -4.48327  SlogP: 2.72174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03921  Sterimol/B1: 2.36808  Sterimol/B2: 2.47069  Sterimol/B3: 4.93895
  Sterimol/B4: 9.08546  Sterimol/L: 20.2872 
 
 Surface and Volume Properties
  Accessible surface: 688.28  Positive charged surface: 474.037  Negative charged surface: 214.243  Volume: 381.875
  Hydrophobic surface: 573.046  Hydrophilic surface: 115.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02014705
IFLAB-ZINC04086932