MMsINC Database Search


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MMsINC code: MMs02609006

Type: Neutral
Formula: C₁₅H₁₇NOS

SMILES:

S(=O)(N1CCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H17NOS/c17-18(16-10-4-1-5-11-16)15-9-8-13-6-2-3-7-14(13)12-15/h2-3,6-9,12H,1,4-5,10-11H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4579 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -4.07995	SlogP: 3.3483	Reactive groups: 0

Topological Properties
Globularity: 0.0777371	Sterimol/B1: 3.2563	Sterimol/B2: 3.54939	Sterimol/B3: 4.22599
Sterimol/B4: 4.65928	Sterimol/L: 14.9587

Surface and Volume Properties
Accessible surface: 480.123	Positive charged surface: 302.023	Negative charged surface: 167.286	Volume: 254.375
Hydrophobic surface: 435.541	Hydrophilic surface: 44.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.