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ENAMINE-ZINC06586474

 MMsINC code: MMs01678527
Type: Neutral
Formula: C24H27N2O3S+
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)C([NH2+]CCC)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H26N2O3S/c1-3-15-25-21(18-13-9-6-10-14-18)22(27)26-23-19(24(28)29-4-2)16-20(30-23)17-11-7-5-8-12-17/h5-14,16,21,25H,3-4,15H2,1-2H3,(H,26,27)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -6.69553  SlogP: 4.3405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952959  Sterimol/B1: 2.56755  Sterimol/B2: 4.40184  Sterimol/B3: 6.82134
  Sterimol/B4: 9.80449  Sterimol/L: 18.2994 
 
 Surface and Volume Properties
  Accessible surface: 763.6  Positive charged surface: 485.406  Negative charged surface: 278.193  Volume: 417
  Hydrophobic surface: 651.2  Hydrophilic surface: 112.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01678528
ENAMINE-ZINC06586474