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MMsINC code: MMs01001939

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

s1cccc1C1N(C2CCCC2)C(=O)c2c(cccc2)C1C(O)=O

InChI:

InChI=1/C19H19NO3S/c21-18-14-9-4-3-8-13(14)16(19(22)23)17(15-10-5-11-24-15)20(18)12-6-1-2-7-12/h3-5,8-12,16-17H,1-2,6-7H2,(H,22,23)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8466 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -4.00978	SlogP: 4.1515	Reactive groups: 0

Topological Properties
Globularity: 0.390057	Sterimol/B1: 2.36246	Sterimol/B2: 3.37358	Sterimol/B3: 5.84484
Sterimol/B4: 8.56916	Sterimol/L: 12.4351

Surface and Volume Properties
Accessible surface: 532.714	Positive charged surface: 331.61	Negative charged surface: 201.103	Volume: 314
Hydrophobic surface: 453.141	Hydrophilic surface: 79.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01001940
CHEMDIV-ZINC06724824