MMsINC Database Search


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MMsINC code: MMs00183095

Type: Neutral
Formula: C₂₂H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(N(C)C)cc1)c1ccc(N2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C22H19N3O4S/c1-24(2)16-9-7-15(8-10-16)23-30(28,29)18-13-11-17(12-14-18)25-21(26)19-5-3-4-6-20(19)22(25)27/h3-14,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.352 kcal/mol

Physical Properties
Molecular Weight: 421.477 g/mol	logS: -5.34784	SlogP: 3.354	Reactive groups: 0

Topological Properties
Globularity: 0.0923976	Sterimol/B1: 2.34384	Sterimol/B2: 2.46916	Sterimol/B3: 5.29005
Sterimol/B4: 9.82856	Sterimol/L: 17.2778

Surface and Volume Properties
Accessible surface: 652.133	Positive charged surface: 389.195	Negative charged surface: 262.938	Volume: 375.5
Hydrophobic surface: 502.025	Hydrophilic surface: 150.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.