MMsINC Database Search


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MMsINC code: MMs00638708

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S₂

SMILES:

s1cc(nc1NC(=O)CSc1oc2c(n1)cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C19H15N3O2S2/c1-12-6-8-13(9-7-12)15-10-25-18(20-15)22-17(23)11-26-19-21-14-4-2-3-5-16(14)24-19/h2-10H,11H2,1H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6459 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -7.97493	SlogP: 4.99052	Reactive groups: 0

Topological Properties
Globularity: 0.00199625	Sterimol/B1: 2.37809	Sterimol/B2: 2.51227	Sterimol/B3: 2.73282
Sterimol/B4: 6.48128	Sterimol/L: 22.7499

Surface and Volume Properties
Accessible surface: 656.703	Positive charged surface: 341.524	Negative charged surface: 315.179	Volume: 342.375
Hydrophobic surface: 505.711	Hydrophilic surface: 150.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.