MMsINC Database Search


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MMsINC code: MMs00633771

Type: Neutral
Formula: C₁₄H₂₀N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)CC(OC)=O)NC(C)(C)C

InChI:

InChI=1/C14H20N2O2S/c1-14(2,3)16-13(19)15-11-7-5-10(6-8-11)9-12(17)18-4/h5-8H,9H2,1-4H3,(H2,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.129 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -4.06966	SlogP: 2.48697	Reactive groups: 1

Topological Properties
Globularity: 0.0553055	Sterimol/B1: 2.17869	Sterimol/B2: 3.78045	Sterimol/B3: 4.33644
Sterimol/B4: 4.78803	Sterimol/L: 17.7898

Surface and Volume Properties
Accessible surface: 533.441	Positive charged surface: 371.101	Negative charged surface: 162.341	Volume: 276
Hydrophobic surface: 375.979	Hydrophilic surface: 157.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.