MMsINC Database Search


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MMsINC code: MMs00107357

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

S(Cc1cc(cc(c1)C)C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H23NOS/c1-14-9-15(2)11-17(10-14)12-22-13-19(21)20-16(3)18-7-5-4-6-8-18/h4-11,16H,12-13H2,1-3H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8663 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -5.56584	SlogP: 4.77594	Reactive groups: 0

Topological Properties
Globularity: 0.0474139	Sterimol/B1: 2.16455	Sterimol/B2: 3.05528	Sterimol/B3: 4.6604
Sterimol/B4: 7.15717	Sterimol/L: 19.0118

Surface and Volume Properties
Accessible surface: 630.129	Positive charged surface: 382.214	Negative charged surface: 247.915	Volume: 326.5
Hydrophobic surface: 541.98	Hydrophilic surface: 88.149

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.