MMsINC Database Search


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MMsINC code: MMs03501359

Type: Neutral
Formula: C₂₂H₂₅NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1cc(OCCCCCC)ccc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C22H25NO3S/c1-3-4-5-6-14-26-20-9-7-8-19(15-20)16-22(17-23)27(24,25)21-12-10-18(2)11-13-21/h7-13,15-16H,3-6,14H2,1-2H3/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1259 kcal/mol

Physical Properties
Molecular Weight: 383.512 g/mol	logS: -6.84115	SlogP: 5.2925	Reactive groups: 0

Topological Properties
Globularity: 0.0667957	Sterimol/B1: 3.1255	Sterimol/B2: 4.50333	Sterimol/B3: 4.96151
Sterimol/B4: 7.39375	Sterimol/L: 20.8516

Surface and Volume Properties
Accessible surface: 703.116	Positive charged surface: 428.763	Negative charged surface: 274.354	Volume: 379.125
Hydrophobic surface: 573.033	Hydrophilic surface: 130.083

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.