MMsINC Database Search


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MMsINC code: MMs00867247

Type: Neutral
Formula: C₂₂H₃₁NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C22H31NO2S/c1-14(2)18-12-20(15(3)4)22(21(13-18)16(5)6)26(24,25)23-19-10-8-17(7)9-11-19/h8-16,23H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.684 kcal/mol

Physical Properties
Molecular Weight: 373.561 g/mol	logS: -7.40682	SlogP: 6.16602	Reactive groups: 0

Topological Properties
Globularity: 0.381239	Sterimol/B1: 2.33856	Sterimol/B2: 4.26514	Sterimol/B3: 6.73835
Sterimol/B4: 7.47629	Sterimol/L: 14.0783

Surface and Volume Properties
Accessible surface: 599.537	Positive charged surface: 394.433	Negative charged surface: 205.104	Volume: 383
Hydrophobic surface: 442.079	Hydrophilic surface: 157.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.