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AURORAFEINCHEMIE-ZINC02136175

 MMsINC code: MMs00451301
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S1CC(N(C=O)C1(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C18H21N3O4S/c1-18(2)21(10-22)15(9-26-18)16(23)20-14(17(24)25)7-11-8-19-13-6-4-3-5-12(11)13/h3-6,8,10,14-15,19H,7,9H2,1-2H3,(H,20,23)(H,24,25)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -3.69218  SlogP: 1.58967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123893  Sterimol/B1: 2.61726  Sterimol/B2: 3.54307  Sterimol/B3: 5.88433
  Sterimol/B4: 7.81069  Sterimol/L: 15.2154 
 
 Surface and Volume Properties
  Accessible surface: 587.185  Positive charged surface: 358.311  Negative charged surface: 225.19  Volume: 340.125
  Hydrophobic surface: 344.768  Hydrophilic surface: 242.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00451302
AURORAFEINCHEMIE-ZINC02136175