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MMsINC code: MMs01529232

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1694 kcal/mol

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

Topological Properties
Globularity: 0.200206	Sterimol/B1: 3.47129	Sterimol/B2: 3.95808	Sterimol/B3: 4.19636
Sterimol/B4: 6.57453	Sterimol/L: 12.9095

Surface and Volume Properties
Accessible surface: 505.387	Positive charged surface: 304.553	Negative charged surface: 200.834	Volume: 289.25
Hydrophobic surface: 414.062	Hydrophilic surface: 91.325

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:

MMs01529231
ENAMINE-ZINC03888168