MMsINC Database Search


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MMsINC code: MMs01551932

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(C(C(=O)Nc1ccc(Oc2ccccc2)cc1)C)c1nccn1C

InChI:

InChI=1/C19H19N3O2S/c1-14(25-19-20-12-13-22(19)2)18(23)21-15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8752 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.6126	SlogP: 4.6909	Reactive groups: 0

Topological Properties
Globularity: 0.0399846	Sterimol/B1: 2.14479	Sterimol/B2: 3.70263	Sterimol/B3: 5.07769
Sterimol/B4: 5.52649	Sterimol/L: 20.2582

Surface and Volume Properties
Accessible surface: 632.288	Positive charged surface: 402.746	Negative charged surface: 229.543	Volume: 337.625
Hydrophobic surface: 519.588	Hydrophilic surface: 112.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.