MMsINC Database Search


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MMsINC code: MMs00900539

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)c1ccc(cc1)C

InChI:

InChI=1/C20H17N3O2S/c1-15-5-11-18(12-6-15)26(24,25)22-17-9-7-16(8-10-17)19-14-23-13-3-2-4-20(23)21-19/h2-14,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8949 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.14666	SlogP: 4.15682	Reactive groups: 0

Topological Properties
Globularity: 0.0654899	Sterimol/B1: 2.01882	Sterimol/B2: 3.03934	Sterimol/B3: 4.08664
Sterimol/B4: 8.5503	Sterimol/L: 16.6883

Surface and Volume Properties
Accessible surface: 607.103	Positive charged surface: 321.253	Negative charged surface: 285.85	Volume: 335.625
Hydrophobic surface: 496.826	Hydrophilic surface: 110.277

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.