MMsINC Database Search


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MMsINC code: MMs00112797

Type: Neutral
Formula: C₁₀H₁₁NOS

SMILES:

s1c2cc(OCC)ccc2nc1C

InChI:

InChI=1/C10H11NOS/c1-3-12-8-4-5-9-10(6-8)13-7(2)11-9/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2936 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -2.43987	SlogP: 3.00342	Reactive groups: 0

Topological Properties
Globularity: 0.0159397	Sterimol/B1: 2.37539	Sterimol/B2: 2.51283	Sterimol/B3: 3.48346
Sterimol/B4: 4.42472	Sterimol/L: 14.1876

Surface and Volume Properties
Accessible surface: 405.82	Positive charged surface: 242.949	Negative charged surface: 162.871	Volume: 186.625
Hydrophobic surface: 353.197	Hydrophilic surface: 52.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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.