MMsINC Database Search


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MMsINC code: MMs02833463

Type: Neutral
Formula: C₁₇H₁₅NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(OCC)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C17H15NO3S/c1-2-21-15-10-8-14(9-11-15)12-17(13-18)22(19,20)16-6-4-3-5-7-16/h3-12H,2H2,1H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0912 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -4.6198	SlogP: 3.42368	Reactive groups: 0

Topological Properties
Globularity: 0.0631188	Sterimol/B1: 2.78462	Sterimol/B2: 4.10562	Sterimol/B3: 4.62477
Sterimol/B4: 5.57695	Sterimol/L: 17.2088

Surface and Volume Properties
Accessible surface: 561.914	Positive charged surface: 290.848	Negative charged surface: 271.065	Volume: 291.125
Hydrophobic surface: 424.519	Hydrophilic surface: 137.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.