MMsINC Database Search


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MMsINC code: MMs00126883

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

S(C(C(=O)Nc1cc(C)c(cc1)C)C)c1ccccc1

InChI:

InChI=1/C17H19NOS/c1-12-9-10-15(11-13(12)2)18-17(19)14(3)20-16-7-5-4-6-8-16/h4-11,14H,1-3H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.621 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -5.67776	SlogP: 4.42274	Reactive groups: 0

Topological Properties
Globularity: 0.0714835	Sterimol/B1: 2.54565	Sterimol/B2: 3.1074	Sterimol/B3: 4.39108
Sterimol/B4: 7.60315	Sterimol/L: 14.3784

Surface and Volume Properties
Accessible surface: 538.873	Positive charged surface: 306.422	Negative charged surface: 232.45	Volume: 289.125
Hydrophobic surface: 459.138	Hydrophilic surface: 79.735

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.