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MMsINC code: MMs01972336

Type: Neutral
Formula: C₁₇H₁₇NO₃S

SMILES:

s1c2c(CCCC2)c(C(O)=O)c1NC(=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6776 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -4.85201	SlogP: 3.88576	Reactive groups: 0

Topological Properties
Globularity: 0.0208154	Sterimol/B1: 2.04768	Sterimol/B2: 2.96203	Sterimol/B3: 3.0304
Sterimol/B4: 7.89547	Sterimol/L: 16.1439

Surface and Volume Properties
Accessible surface: 541.363	Positive charged surface: 329.025	Negative charged surface: 212.338	Volume: 292.125
Hydrophobic surface: 436.943	Hydrophilic surface: 104.42

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01972337
IFLAB-ZINC00049002