MMsINC Database Search


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MMsINC code: MMs01465265

Type: Neutral
Formula: C₂₂H₁₉N₃O₄S₂

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1

InChI:

InChI=1/C22H19N3O4S2/c1-25(16-6-4-3-5-7-16)31(27,28)18-11-8-15(9-12-18)21(26)24-22-23-19-13-10-17(29-2)14-20(19)30-22/h3-14H,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8064 kcal/mol

Physical Properties
Molecular Weight: 453.543 g/mol	logS: -6.42952	SlogP: 4.3823	Reactive groups: 0

Topological Properties
Globularity: 0.024675	Sterimol/B1: 2.10962	Sterimol/B2: 2.56045	Sterimol/B3: 5.25307
Sterimol/B4: 7.2186	Sterimol/L: 23.1354

Surface and Volume Properties
Accessible surface: 707.738	Positive charged surface: 399.681	Negative charged surface: 308.057	Volume: 398.25
Hydrophobic surface: 573.252	Hydrophilic surface: 134.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.