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CHEMBRIDGE-ZINC02266184

 MMsINC code: MMs00705588
Type: Ionized
Formula: C27H29N2O3S+
SMILES:   S(Cc1n(c2c(c1C(OCC)=O)c(C[NH+](C)C)c(O)cc2)-c1ccccc1)c1ccccc
1
InChI:   InChI=1/C27H28N2O3S/c1-4-32-27(31)26-23(18-33-20-13-9-6-10-14-20)29(19-11-7-5-8-12-19)22-15-16-24(30)21(25(22)26)17-28(2)3/h5-16,30H,4,17-18H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.606 g/mol  logS: -6.52892  SlogP: 4.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720019  Sterimol/B1: 2.56273  Sterimol/B2: 2.88661  Sterimol/B3: 4.71035
  Sterimol/B4: 10.9645  Sterimol/L: 17.2031 
 
 Surface and Volume Properties
  Accessible surface: 727.405  Positive charged surface: 482.714  Negative charged surface: 241.15  Volume: 458
  Hydrophobic surface: 593.621  Hydrophilic surface: 133.784
 
 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: 0
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Parent related molecule:


MMs00705587
CHEMBRIDGE-ZINC02266184