MMsINC Database Search


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MMsINC code: MMs02682998

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H21NO2S/c1-13(2)15-9-11-17(12-10-15)21(19,20)18-14(3)16-7-5-4-6-8-16/h4-14,18H,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4781 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.82233	SlogP: 3.945	Reactive groups: 0

Topological Properties
Globularity: 0.0813709	Sterimol/B1: 3.46138	Sterimol/B2: 3.66103	Sterimol/B3: 4.0872
Sterimol/B4: 5.59188	Sterimol/L: 16.8386

Surface and Volume Properties
Accessible surface: 546.073	Positive charged surface: 307.108	Negative charged surface: 238.965	Volume: 299.375
Hydrophobic surface: 417.035	Hydrophilic surface: 129.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.