MMsINC Database Search


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MMsINC code: MMs00215966

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S=C(Nc1nccc(c1)C)NC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C17H19N3O4S/c1-10-5-6-18-14(7-10)19-17(25)20-16(21)11-8-12(22-2)15(24-4)13(9-11)23-3/h5-9H,1-4H3,(H2,18,19,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.333 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -4.49654	SlogP: 2.54262	Reactive groups: 0

Topological Properties
Globularity: 0.0109337	Sterimol/B1: 2.63087	Sterimol/B2: 2.86798	Sterimol/B3: 4.90537
Sterimol/B4: 6.42154	Sterimol/L: 18.9425

Surface and Volume Properties
Accessible surface: 622.335	Positive charged surface: 463.675	Negative charged surface: 158.66	Volume: 330.875
Hydrophobic surface: 484.145	Hydrophilic surface: 138.19

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.