MMsINC Database Search


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MMsINC code: MMs00506790

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C18H17N3O3S2/c1-2-24-11-7-8-14-15(9-11)26-18(21-14)25-10-16(22)20-13-6-4-3-5-12(13)17(19)23/h3-9H,2,10H2,1H3,(H2,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6557 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -6.31927	SlogP: 3.5247	Reactive groups: 0

Topological Properties
Globularity: 0.00808064	Sterimol/B1: 2.56479	Sterimol/B2: 3.23482	Sterimol/B3: 4.58593
Sterimol/B4: 5.90757	Sterimol/L: 21.4495

Surface and Volume Properties
Accessible surface: 650.618	Positive charged surface: 371.073	Negative charged surface: 279.544	Volume: 341.875
Hydrophobic surface: 431.657	Hydrophilic surface: 218.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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.