MMsINC Database Search


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MMsINC code: MMs00087738

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(=O)(=O)(NCC1(CCCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO2S/c20-22(21,17-11-5-2-6-12-17)19-15-18(13-7-8-14-18)16-9-3-1-4-10-16/h1-6,9-12,19H,7-8,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7691 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.38417	SlogP: 3.4769	Reactive groups: 0

Topological Properties
Globularity: 0.128763	Sterimol/B1: 2.83605	Sterimol/B2: 3.70915	Sterimol/B3: 3.79488
Sterimol/B4: 7.67817	Sterimol/L: 14.9816

Surface and Volume Properties
Accessible surface: 537.279	Positive charged surface: 301.096	Negative charged surface: 236.183	Volume: 305.25
Hydrophobic surface: 473.618	Hydrophilic surface: 63.661

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.