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MMsINC code: MMs02316983

Type: Ionized
Formula: C₂₂H₁₇N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1c2c(cc(Nc3ccccc3)cc2Nc2ccccc2)ccc1

InChI:

InChI=1/C22H18N2O3S/c25-28(26,27)21-13-7-8-16-14-19(23-17-9-3-1-4-10-17)15-20(22(16)21)24-18-11-5-2-6-12-18/h1-15,23-24H,(H,25,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.223 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -6.62499	SlogP: 5.2311	Reactive groups: 0

Topological Properties
Globularity: 0.063762	Sterimol/B1: 3.11381	Sterimol/B2: 3.87043	Sterimol/B3: 5.34036
Sterimol/B4: 8.05133	Sterimol/L: 15.9963

Surface and Volume Properties
Accessible surface: 630.824	Positive charged surface: 297.452	Negative charged surface: 322.036	Volume: 355
Hydrophobic surface: 525.562	Hydrophilic surface: 105.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 3	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: 1

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Parent related molecule:

MMs02316982
NCID-ZINC01683375