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IBS-ZINC02131509

 MMsINC code: MMs01793033
Type: Ionized
Formula: C18H22N3O4S-
SMILES:   S(CCC(NC(=O)C(N1C=Nc2c(cccc2)C1=O)C(C)C)C(=O)[O-])C
InChI:   InChI=1/C18H23N3O4S/c1-11(2)15(16(22)20-14(18(24)25)8-9-26-3)21-10-19-13-7-5-4-6-12(13)17(21)23/h4-7,10-11,14-15H,8-9H2,1-3H3,(H,20,22)(H,24,25)/p-1/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.457 g/mol  logS: -4.335  SlogP: 0.8146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172584  Sterimol/B1: 3.35947  Sterimol/B2: 3.40502  Sterimol/B3: 4.5581
  Sterimol/B4: 9.87787  Sterimol/L: 15.1306 
 
 Surface and Volume Properties
  Accessible surface: 605.903  Positive charged surface: 322.726  Negative charged surface: 283.178  Volume: 352.875
  Hydrophobic surface: 385.862  Hydrophilic surface: 220.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01793032
IBS-ZINC02131509