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MMsINC code: MMs00523930

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

s1cccc1CCNC(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.779 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -3.64097	SlogP: 3.02899	Reactive groups: 0

Topological Properties
Globularity: 0.0270857	Sterimol/B1: 3.10983	Sterimol/B2: 3.30762	Sterimol/B3: 3.89808
Sterimol/B4: 4.63153	Sterimol/L: 17.1203

Surface and Volume Properties
Accessible surface: 495.063	Positive charged surface: 268.382	Negative charged surface: 226.681	Volume: 245.125
Hydrophobic surface: 452.068	Hydrophilic surface: 42.995

Pharmacophoric Properties
Hydrogen bond donors: 1	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.