MMsINC Database Search


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MMsINC code: MMs02677020

Type: Neutral
Formula: C₁₂H₁₅NOS

SMILES:

s1c2c(nc1OC(CCC)C)cccc2

InChI:

InChI=1/C12H15NOS/c1-3-6-9(2)14-12-13-10-7-4-5-8-11(10)15-12/h4-5,7-9H,3,6H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.568 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -4.09352	SlogP: 3.8637	Reactive groups: 0

Topological Properties
Globularity: 0.0761594	Sterimol/B1: 2.48238	Sterimol/B2: 3.22368	Sterimol/B3: 3.851
Sterimol/B4: 6.13284	Sterimol/L: 14.1973

Surface and Volume Properties
Accessible surface: 451.23	Positive charged surface: 274.155	Negative charged surface: 177.075	Volume: 220.625
Hydrophobic surface: 370.347	Hydrophilic surface: 80.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.