MMsINC Database Search


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MMsINC code: MMs00812829

Type: Neutral
Formula: C₁₃H₁₇NOS

SMILES:

s1c2c(nc1OCCCCCC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1027 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -4.79675	SlogP: 4.2554	Reactive groups: 0

Topological Properties
Globularity: 0.0130373	Sterimol/B1: 2.37506	Sterimol/B2: 2.37564	Sterimol/B3: 3.82541
Sterimol/B4: 4.0625	Sterimol/L: 18.0213

Surface and Volume Properties
Accessible surface: 496.516	Positive charged surface: 324.397	Negative charged surface: 172.119	Volume: 240
Hydrophobic surface: 424.941	Hydrophilic surface: 71.575

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.