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MMsINC code: MMs02887935

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

S(c1c2cc(ccc2n(C)c1CC(O)=O)C)c1ccccc1

InChI:

InChI=1/C18H17NO2S/c1-12-8-9-15-14(10-12)18(16(19(15)2)11-17(20)21)22-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8222 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -5.07176	SlogP: 4.62419	Reactive groups: 0

Topological Properties
Globularity: 0.208305	Sterimol/B1: 2.24352	Sterimol/B2: 3.0081	Sterimol/B3: 5.0983
Sterimol/B4: 9.86707	Sterimol/L: 12.9679

Surface and Volume Properties
Accessible surface: 544.209	Positive charged surface: 319.817	Negative charged surface: 221.304	Volume: 300.625
Hydrophobic surface: 457.539	Hydrophilic surface: 86.67

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

MMs02887936
PUBCHEM-ZINC02448359