MMsINC Database Search


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MMsINC code: MMs00599704

Type: Neutral
Formula: C₁₃H₁₇NOS

SMILES:

s1c2c(nc1OC(CCC)CC)cccc2

InChI:

InChI=1/C13H17NOS/c1-3-7-10(4-2)15-13-14-11-8-5-6-9-12(11)16-13/h5-6,8-10H,3-4,7H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4719 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -4.29529	SlogP: 4.2538	Reactive groups: 0

Topological Properties
Globularity: 0.0807155	Sterimol/B1: 2.50241	Sterimol/B2: 3.36792	Sterimol/B3: 3.83801
Sterimol/B4: 7.27628	Sterimol/L: 14.1985

Surface and Volume Properties
Accessible surface: 471.561	Positive charged surface: 299.729	Negative charged surface: 171.833	Volume: 237.75
Hydrophobic surface: 396.596	Hydrophilic surface: 74.965

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.