MMsINC Database Search


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MMsINC code: MMs00225637

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S₂

SMILES:

s1cc(nc1NC(=O)CSc1nc2cc(OC)ccc2cc1C)C

InChI:

InChI=1/C17H17N3O2S2/c1-10-6-12-4-5-13(22-3)7-14(12)19-16(10)23-9-15(21)20-17-18-11(2)8-24-17/h4-8H,9H2,1-3H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1303 kcal/mol

Physical Properties
Molecular Weight: 359.474 g/mol	logS: -5.29812	SlogP: 4.04754	Reactive groups: 0

Topological Properties
Globularity: 0.00620335	Sterimol/B1: 2.06013	Sterimol/B2: 2.51178	Sterimol/B3: 2.51635
Sterimol/B4: 10.1535	Sterimol/L: 18.6294

Surface and Volume Properties
Accessible surface: 616.836	Positive charged surface: 377.241	Negative charged surface: 234.003	Volume: 325.5
Hydrophobic surface: 493.31	Hydrophilic surface: 123.526

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.