MMsINC Database Search


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MMsINC code: MMs00443174

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S

SMILES:

s1c2c(N(CC(=O)NCc3cc(OC)ccc3)C(=O)N(CC)C2=O)cc1

InChI:

InChI=1/C18H19N3O4S/c1-3-20-17(23)16-14(7-8-26-16)21(18(20)24)11-15(22)19-10-12-5-4-6-13(9-12)25-2/h4-9H,3,10-11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6584 kcal/mol

Physical Properties
Molecular Weight: 373.433 g/mol	logS: -3.85065	SlogP: 2.7416	Reactive groups: 0

Topological Properties
Globularity: 0.0322284	Sterimol/B1: 2.43744	Sterimol/B2: 2.46268	Sterimol/B3: 3.96626
Sterimol/B4: 9.02868	Sterimol/L: 17.5352

Surface and Volume Properties
Accessible surface: 626.175	Positive charged surface: 380.406	Negative charged surface: 245.769	Volume: 337
Hydrophobic surface: 488.386	Hydrophilic surface: 137.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.