MMsINC Database Search


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MMsINC code: MMs03501172

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1cc(OC(C)C)ccc1)\C#N)c1ccccc1

InChI:

InChI=1/C18H17NO3S/c1-14(2)22-16-8-6-7-15(11-16)12-18(13-19)23(20,21)17-9-4-3-5-10-17/h3-12,14H,1-2H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4257 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -4.94701	SlogP: 3.81218	Reactive groups: 0

Topological Properties
Globularity: 0.136607	Sterimol/B1: 2.06538	Sterimol/B2: 4.72239	Sterimol/B3: 4.7897
Sterimol/B4: 7.29626	Sterimol/L: 15.6875

Surface and Volume Properties
Accessible surface: 571.867	Positive charged surface: 306.579	Negative charged surface: 265.288	Volume: 307.875
Hydrophobic surface: 422.976	Hydrophilic surface: 148.891

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.