MMsINC Database Search


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MMsINC code: MMs03034538

Type: Neutral
Formula: C₁₅H₁₇NS

SMILES:

S(c1ccccc1N)c1ccc(cc1)C(C)C

InChI:

InChI=1/C15H17NS/c1-11(2)12-7-9-13(10-8-12)17-15-6-4-3-5-14(15)16/h3-11H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5867 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -5.45538	SlogP: 4.5434	Reactive groups: 0

Topological Properties
Globularity: 0.0678666	Sterimol/B1: 3.30202	Sterimol/B2: 3.3918	Sterimol/B3: 4.08181
Sterimol/B4: 5.18784	Sterimol/L: 14.8104

Surface and Volume Properties
Accessible surface: 484.035	Positive charged surface: 296.801	Negative charged surface: 187.233	Volume: 252.625
Hydrophobic surface: 364.004	Hydrophilic surface: 120.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.