MMsINC Database Search


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MMsINC code: MMs01246858

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(cc1)CC)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO2S/c1-3-15-6-8-16(9-7-15)12-18(13-19)22(20,21)17-10-4-14(2)5-11-17/h4-12H,3H2,1-2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8099 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -5.70527	SlogP: 3.89577	Reactive groups: 0

Topological Properties
Globularity: 0.0749384	Sterimol/B1: 2.99985	Sterimol/B2: 3.69064	Sterimol/B3: 4.50937
Sterimol/B4: 6.18405	Sterimol/L: 17.1408

Surface and Volume Properties
Accessible surface: 558.177	Positive charged surface: 291.604	Negative charged surface: 266.573	Volume: 302.125
Hydrophobic surface: 429.531	Hydrophilic surface: 128.646

Pharmacophoric Properties
Hydrogen bond donors: 0	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.