MMsINC Database Search


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MMsINC code: MMs02627297

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(NCc1ccc(OC)cc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C17H21NO3S/c1-12-9-13(2)17(14(3)10-12)22(19,20)18-11-15-5-7-16(21-4)8-6-15/h5-10,18H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3537 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -3.836	SlogP: 3.36536	Reactive groups: 0

Topological Properties
Globularity: 0.10952	Sterimol/B1: 2.47542	Sterimol/B2: 4.64823	Sterimol/B3: 4.71677
Sterimol/B4: 6.67349	Sterimol/L: 17.4419

Surface and Volume Properties
Accessible surface: 565.282	Positive charged surface: 349.928	Negative charged surface: 215.354	Volume: 306.375
Hydrophobic surface: 489.393	Hydrophilic surface: 75.889

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