MMsINC Database Search


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MMsINC code: MMs02602111

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

S(=O)(=O)(Cc1cc(ccc1)C)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C18H21NO3S/c1-3-15-7-9-17(10-8-15)19-18(20)13-23(21,22)12-16-6-4-5-14(2)11-16/h4-11H,3,12-13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1049 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.9291	SlogP: 3.37729	Reactive groups: 0

Topological Properties
Globularity: 0.0357913	Sterimol/B1: 2.98703	Sterimol/B2: 3.0605	Sterimol/B3: 4.18939
Sterimol/B4: 5.49411	Sterimol/L: 19.3777

Surface and Volume Properties
Accessible surface: 607.432	Positive charged surface: 368.243	Negative charged surface: 239.19	Volume: 318.625
Hydrophobic surface: 496.63	Hydrophilic surface: 110.802

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.