MMsINC Database Search


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MMsINC code: MMs02329372

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(=O)(=O)(CCN1CCc2c(C1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO2S/c1-15-6-8-18(9-7-15)22(20,21)13-12-19-11-10-16-4-2-3-5-17(16)14-19/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9858 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -3.84915	SlogP: 3.09339	Reactive groups: 0

Topological Properties
Globularity: 0.0633001	Sterimol/B1: 2.94757	Sterimol/B2: 3.63965	Sterimol/B3: 4.70717
Sterimol/B4: 6.56533	Sterimol/L: 17.1457

Surface and Volume Properties
Accessible surface: 578.266	Positive charged surface: 343.964	Negative charged surface: 234.302	Volume: 305.875
Hydrophobic surface: 516.932	Hydrophilic surface: 61.334

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

MMs02329373
NCID-ZINC01699165