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MMsINC code: MMs01529228

Type: Tautomer
Formula: C₁₇H₁₇NO₃S

SMILES:

s1cccc1C1N(C(=O)CCC1C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H17NO3S/c1-11-4-6-12(7-5-11)18-15(19)9-8-13(17(20)21)16(18)14-3-2-10-22-14/h2-7,10,13,16H,8-9H2,1H3,(H,20,21)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4013 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -3.51432	SlogP: 3.72092	Reactive groups: 0

Topological Properties
Globularity: 0.146651	Sterimol/B1: 3.53582	Sterimol/B2: 4.26231	Sterimol/B3: 4.77684
Sterimol/B4: 6.24886	Sterimol/L: 13.9528

Surface and Volume Properties
Accessible surface: 511.112	Positive charged surface: 305.161	Negative charged surface: 205.951	Volume: 289.875
Hydrophobic surface: 403.974	Hydrophilic surface: 107.138

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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Parent related molecule:

MMs01529227
ENAMINE-ZINC03888166