MMsINC Database Search


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MMsINC code: MMs01014635

Type: Neutral
Formula: C₁₇H₁₅NO₃S

SMILES:

S(c1c2c([nH]c1C(O)=O)cc(OC)cc2)c1ccc(cc1)C

InChI:

InChI=1/C17H15NO3S/c1-10-3-6-12(7-4-10)22-16-13-8-5-11(21-2)9-14(13)18-15(16)17(19)20/h3-9,18H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5306 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -5.16666	SlogP: 4.33432	Reactive groups: 0

Topological Properties
Globularity: 0.118845	Sterimol/B1: 2.51771	Sterimol/B2: 2.53978	Sterimol/B3: 5.62229
Sterimol/B4: 8.7238	Sterimol/L: 15.1119

Surface and Volume Properties
Accessible surface: 543.202	Positive charged surface: 322.946	Negative charged surface: 217.396	Volume: 289.875
Hydrophobic surface: 421.29	Hydrophilic surface: 121.912

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

MMs01014636
CHEMDIV-ZINC06751611