MMsINC Database Search


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MMsINC code: MMs00610804

Type: Neutral
Formula: C₁₅H₁₇NOS

SMILES:

s1cccc1C(=O)NC(C)c1cc(C)c(cc1)C

InChI:

InChI=1/C15H17NOS/c1-10-6-7-13(9-11(10)2)12(3)16-15(17)14-5-4-8-18-14/h4-9,12H,1-3H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3366 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -4.38063	SlogP: 3.95144	Reactive groups: 0

Topological Properties
Globularity: 0.0801551	Sterimol/B1: 2.64754	Sterimol/B2: 3.88626	Sterimol/B3: 3.90757
Sterimol/B4: 5.95236	Sterimol/L: 15.3565

Surface and Volume Properties
Accessible surface: 507.888	Positive charged surface: 261.753	Negative charged surface: 246.134	Volume: 259.5
Hydrophobic surface: 453.064	Hydrophilic surface: 54.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.