MMsINC Database Search


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MMsINC code: MMs01014787

Type: Neutral
Formula: C₁₇H₁₅NO₂S

SMILES:

S(c1c2c(n(C)c1C(OC)=O)cccc2)c1ccccc1

InChI:

InChI=1/C17H15NO2S/c1-18-14-11-7-6-10-13(14)16(15(18)17(19)20-2)21-12-8-4-3-5-9-12/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0117 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -4.9487	SlogP: 4.4753	Reactive groups: 0

Topological Properties
Globularity: 0.161016	Sterimol/B1: 3.39021	Sterimol/B2: 4.95851	Sterimol/B3: 5.42203
Sterimol/B4: 7.47747	Sterimol/L: 12.6634

Surface and Volume Properties
Accessible surface: 521.448	Positive charged surface: 328.007	Negative charged surface: 190.673	Volume: 284.25
Hydrophobic surface: 495.674	Hydrophilic surface: 25.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.