MMsINC Database Search


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MMsINC code: MMs01833725

Type: Ionized
Formula: C₁₈H₂₂NO₂S-

SMILES:

S(CCC(=O)[O-])c1nc2c(cc(cc2)C)c(C)c1CCCC

InChI:

InChI=1/C18H23NO2S/c1-4-5-6-14-13(3)15-11-12(2)7-8-16(15)19-18(14)22-10-9-17(20)21/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7424 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -6.09826	SlogP: 3.42631	Reactive groups: 0

Topological Properties
Globularity: 0.0582471	Sterimol/B1: 2.12155	Sterimol/B2: 2.16504	Sterimol/B3: 4.20645
Sterimol/B4: 11.6457	Sterimol/L: 14.7967

Surface and Volume Properties
Accessible surface: 593.56	Positive charged surface: 365.289	Negative charged surface: 223.149	Volume: 319.25
Hydrophobic surface: 436.96	Hydrophilic surface: 156.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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: 1

search links for this molecule:

Parent related molecule:

MMs01833724
IBS-ZINC02328494