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NCID-ZINC05217925

MMsINC code: MMs02450182

Type: Neutral
Formula: C₈H₁₁NOS

SMILES:

S(=O)(CCN)c1ccccc1

InChI:

InChI=1/C8H11NOS/c9-6-7-11(10)8-4-2-1-3-5-8/h1-5H,6-7,9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3539 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.248 g/mol	logS: -1.36641	SlogP: 0.7529	Reactive groups: 0

Topological Properties
Globularity: 0.0804112	Sterimol/B1: 2.45642	Sterimol/B2: 3.60758	Sterimol/B3: 3.63425
Sterimol/B4: 4.04461	Sterimol/L: 12.3207

Surface and Volume Properties
Accessible surface: 367.454	Positive charged surface: 241.27	Negative charged surface: 126.184	Volume: 162.625
Hydrophobic surface: 257.55	Hydrophilic surface: 109.904

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

MMs02450183
NCID-ZINC05217925