MMsINC Database Search


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MMsINC code: MMs00100843

Type: Neutral
Formula: C₁₃H₁₇NOS

SMILES:

S=C(N1CCCCC1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3159 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -3.70145	SlogP: 2.8566	Reactive groups: 0

Topological Properties
Globularity: 0.0763895	Sterimol/B1: 2.86137	Sterimol/B2: 3.25442	Sterimol/B3: 3.40519
Sterimol/B4: 6.45834	Sterimol/L: 14.1664

Surface and Volume Properties
Accessible surface: 456.838	Positive charged surface: 312.57	Negative charged surface: 144.268	Volume: 236.75
Hydrophobic surface: 389.247	Hydrophilic surface: 67.591

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.