MMsINC Database Search


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MMsINC code: MMs02851437

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

S1(=O)(=O)c2c(cccc2)C(O)c2c(cccc2)C1CCCN(C)C

InChI:

InChI=1/C19H23NO3S/c1-20(2)13-7-12-17-14-8-3-4-9-15(14)19(21)16-10-5-6-11-18(16)24(17,22)23/h3-6,8-11,17,19,21H,7,12-13H2,1-2H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.931 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -3.48832	SlogP: 3.1295	Reactive groups: 0

Topological Properties
Globularity: 0.204368	Sterimol/B1: 2.73293	Sterimol/B2: 5.28684	Sterimol/B3: 5.73992
Sterimol/B4: 6.23434	Sterimol/L: 14.0486

Surface and Volume Properties
Accessible surface: 566.027	Positive charged surface: 377.519	Negative charged surface: 188.509	Volume: 326.5
Hydrophobic surface: 474.892	Hydrophilic surface: 91.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02851438
PUBCHEM-ZINC02014982