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MMsINC code: MMs03804577

Type: Neutral
Formula: C₁₇H₁₇NO₃S

SMILES:

S(C(c1ccccc1)c1ccccc1)CC(NC=O)C(O)=O

InChI:

InChI=1/C17H17NO3S/c19-12-18-15(17(20)21)11-22-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,15-16H,11H2,(H,18,19)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0092 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -4.18291	SlogP: 2.8039	Reactive groups: 0

Topological Properties
Globularity: 0.163463	Sterimol/B1: 2.99805	Sterimol/B2: 3.73853	Sterimol/B3: 4.1497
Sterimol/B4: 8.70324	Sterimol/L: 13.9259

Surface and Volume Properties
Accessible surface: 560.737	Positive charged surface: 322.256	Negative charged surface: 238.481	Volume: 296.375
Hydrophobic surface: 383.362	Hydrophilic surface: 177.375

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03804578
PUBCHEM-ZINC06574847