MMsINC Database Search


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MMsINC code: MMs00783370

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S₂

SMILES:

s1cc(nc1NC(=O)CSc1ncccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C17H15N3O2S2/c1-22-13-7-5-12(6-8-13)14-10-24-17(19-14)20-15(21)11-23-16-4-2-3-9-18-16/h2-10H,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0979 kcal/mol

Physical Properties
Molecular Weight: 357.458 g/mol	logS: -5.37276	SlogP: 3.9445	Reactive groups: 0

Topological Properties
Globularity: 0.00231062	Sterimol/B1: 2.37465	Sterimol/B2: 2.37683	Sterimol/B3: 3.78222
Sterimol/B4: 5.05692	Sterimol/L: 22.2627

Surface and Volume Properties
Accessible surface: 627.823	Positive charged surface: 379.974	Negative charged surface: 247.849	Volume: 324.125
Hydrophobic surface: 504.083	Hydrophilic surface: 123.74

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.