MMsINC Database Search


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MMsINC code: MMs00669165

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S₂

SMILES:

s1c(nnc1SCC(=O)c1ccccc1)NC(=O)c1ccccc1OC

InChI:

InChI=1/C18H15N3O3S2/c1-24-15-10-6-5-9-13(15)16(23)19-17-20-21-18(26-17)25-11-14(22)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.609 kcal/mol

Physical Properties
Molecular Weight: 385.468 g/mol	logS: -7.06585	SlogP: 3.774	Reactive groups: 0

Topological Properties
Globularity: 0.00234693	Sterimol/B1: 2.33954	Sterimol/B2: 2.37514	Sterimol/B3: 2.37655
Sterimol/B4: 8.47219	Sterimol/L: 21.172

Surface and Volume Properties
Accessible surface: 651.983	Positive charged surface: 346.164	Negative charged surface: 305.819	Volume: 340.5
Hydrophobic surface: 491.484	Hydrophilic surface: 160.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.