MMsINC Database Search


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MMsINC code: MMs03340970

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

s1cccc1CC(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C14H15NOS/c1-15(11-12-6-3-2-4-7-12)14(16)10-13-8-5-9-17-13/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3302 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -3.06106	SlogP: 3.21557	Reactive groups: 0

Topological Properties
Globularity: 0.0968067	Sterimol/B1: 2.42754	Sterimol/B2: 2.52509	Sterimol/B3: 4.27747
Sterimol/B4: 7.36904	Sterimol/L: 14.1624

Surface and Volume Properties
Accessible surface: 478.556	Positive charged surface: 279.973	Negative charged surface: 198.584	Volume: 245.125
Hydrophobic surface: 451.624	Hydrophilic surface: 26.932

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