MMsINC Database Search


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MMsINC code: MMs01653089

Type: Neutral
Formula: C₂₃H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H17N3O2S/c27-29(28,22-12-6-8-17-7-1-2-11-20(17)22)25-19-10-5-9-18(15-19)21-16-26-14-4-3-13-23(26)24-21/h1-16,25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9051 kcal/mol

Physical Properties
Molecular Weight: 399.474 g/mol	logS: -6.55062	SlogP: 5.0016	Reactive groups: 0

Topological Properties
Globularity: 0.146645	Sterimol/B1: 2.54261	Sterimol/B2: 3.99844	Sterimol/B3: 5.03539
Sterimol/B4: 9.71085	Sterimol/L: 15.2385

Surface and Volume Properties
Accessible surface: 632.654	Positive charged surface: 312.947	Negative charged surface: 311.019	Volume: 364.375
Hydrophobic surface: 531.649	Hydrophilic surface: 101.005

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.