MMsINC Database Search


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MMsINC code: MMs02774220

Type: Neutral
Formula: C₁₃H₁₇NOS

SMILES:

S=C(NC1CCCCC1)c1ccc(O)cc1

InChI:

InChI=1/C13H17NOS/c15-12-8-6-10(7-9-12)13(16)14-11-4-2-1-3-5-11/h6-9,11,15H,1-5H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.03 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -3.87516	SlogP: 2.99	Reactive groups: 0

Topological Properties
Globularity: 0.0793525	Sterimol/B1: 3.23741	Sterimol/B2: 3.45502	Sterimol/B3: 3.98476
Sterimol/B4: 4.92615	Sterimol/L: 14.9022

Surface and Volume Properties
Accessible surface: 461.584	Positive charged surface: 291.922	Negative charged surface: 169.662	Volume: 235
Hydrophobic surface: 346.712	Hydrophilic surface: 114.872

Pharmacophoric Properties
Hydrogen bond donors: 2	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.