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AURORAFEINCHEMIE-ZINC05390681

 MMsINC code: MMs00475071
Type: Ionized
Formula: C21H26N3O4S-
SMILES:   S(CCC(NC(=O)C1CCC(CC1)CN1C=Nc2c(cccc2)C1=O)C(=O)[O-])C
InChI:   InChI=1/C21H27N3O4S/c1-29-11-10-18(21(27)28)23-19(25)15-8-6-14(7-9-15)12-24-13-22-17-5-3-2-4-16(17)20(24)26/h2-5,13-15,18H,6-12H2,1H3,(H,23,25)(H,27,28)/p-1/t14-,15+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -4.39298  SlogP: 1.5964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167146  Sterimol/B1: 2.17898  Sterimol/B2: 2.3899  Sterimol/B3: 7.43212
  Sterimol/B4: 8.91363  Sterimol/L: 17.4224 
 
 Surface and Volume Properties
  Accessible surface: 652.146  Positive charged surface: 380.502  Negative charged surface: 271.644  Volume: 392.5
  Hydrophobic surface: 446.284  Hydrophilic surface: 205.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs00475070
AURORAFEINCHEMIE-ZINC05390681