MMsINC Database Search


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MMsINC code: MMs03178589

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S₂

SMILES:

s1ccnc1NC(=O)CSc1nc2cc(OC)ccc2cc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4751 kcal/mol

Physical Properties
Molecular Weight: 359.474 g/mol	logS: -5.49995	SlogP: 3.99307	Reactive groups: 0

Topological Properties
Globularity: 0.0154115	Sterimol/B1: 2.07729	Sterimol/B2: 2.50374	Sterimol/B3: 3.46429
Sterimol/B4: 10.2381	Sterimol/L: 18.2017

Surface and Volume Properties
Accessible surface: 610.352	Positive charged surface: 390.631	Negative charged surface: 214.045	Volume: 323.5
Hydrophobic surface: 465.145	Hydrophilic surface: 145.207

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.