MMsINC Database Search


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MMsINC code: MMs02298685

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(C)c1c2cc(OC)ccc2n(C)c1CC(=O)NC(CO)(C)C

InChI:

InChI=1/C17H24N2O3S/c1-17(2,10-20)18-15(21)9-14-16(23-5)12-8-11(22-4)6-7-13(12)19(14)3/h6-8,20H,9-10H2,1-5H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2644 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.45297	SlogP: 2.69757	Reactive groups: 0

Topological Properties
Globularity: 0.072397	Sterimol/B1: 2.95448	Sterimol/B2: 4.14395	Sterimol/B3: 4.89106
Sterimol/B4: 6.2913	Sterimol/L: 18.0623

Surface and Volume Properties
Accessible surface: 586.073	Positive charged surface: 418.103	Negative charged surface: 163.119	Volume: 329.875
Hydrophobic surface: 444.767	Hydrophilic surface: 141.306

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.