MMsINC Database Search


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MMsINC code: MMs00781803

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S₂

SMILES:

s1c(nnc1SCCOC)NC(=O)c1ccccc1Oc1ccccc1

InChI:

InChI=1/C18H17N3O3S2/c1-23-11-12-25-18-21-20-17(26-18)19-16(22)14-9-5-6-10-15(14)24-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0198 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -6.84157	SlogP: 4.3212	Reactive groups: 0

Topological Properties
Globularity: 0.0224894	Sterimol/B1: 3.61892	Sterimol/B2: 3.62866	Sterimol/B3: 3.66687
Sterimol/B4: 7.85163	Sterimol/L: 19.6473

Surface and Volume Properties
Accessible surface: 670.874	Positive charged surface: 391.933	Negative charged surface: 278.941	Volume: 348.625
Hydrophobic surface: 534.36	Hydrophilic surface: 136.514

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.