MMsINC Database Search


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MMsINC code: MMs00752218

Type: Neutral
Formula: C₁₃H₁₇NOS

SMILES:

S=C(N1CCCCCC1)c1ccccc1O

InChI:

InChI=1/C13H17NOS/c15-12-8-4-3-7-11(12)13(16)14-9-5-1-2-6-10-14/h3-4,7-8,15H,1-2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.001 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -3.49089	SlogP: 2.9437	Reactive groups: 0

Topological Properties
Globularity: 0.191807	Sterimol/B1: 2.5159	Sterimol/B2: 3.82232	Sterimol/B3: 4.52582
Sterimol/B4: 5.56898	Sterimol/L: 12.1363

Surface and Volume Properties
Accessible surface: 431.237	Positive charged surface: 272.01	Negative charged surface: 159.227	Volume: 235.75
Hydrophobic surface: 343.852	Hydrophilic surface: 87.385

Pharmacophoric Properties
Hydrogen bond donors: 1	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.