MMsINC Database Search


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MMsINC code: MMs02653319

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S1CC(N(C1)C(=O)C)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C14H18N2O2S/c1-10(12-6-4-3-5-7-12)15-14(18)13-8-19-9-16(13)11(2)17/h3-7,10,13H,8-9H2,1-2H3,(H,15,18)/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.908 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -2.77838	SlogP: 1.8807	Reactive groups: 0

Topological Properties
Globularity: 0.0832293	Sterimol/B1: 2.19422	Sterimol/B2: 2.49602	Sterimol/B3: 4.32029
Sterimol/B4: 7.40717	Sterimol/L: 15.005

Surface and Volume Properties
Accessible surface: 511.167	Positive charged surface: 296.631	Negative charged surface: 214.536	Volume: 267.625
Hydrophobic surface: 385.405	Hydrophilic surface: 125.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.