MMsINC Database Search


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MMsINC code: MMs02760372

Type: Neutral
Formula: C₂₂H₁₉N₃O₃S

SMILES:

S(=O)(=O)(n1cc(c2c1cccc2)C(=O)NCCc1ncccc1)c1ccccc1

InChI:

InChI=1/C22H19N3O3S/c26-22(24-15-13-17-8-6-7-14-23-17)20-16-25(21-12-5-4-11-19(20)21)29(27,28)18-9-2-1-3-10-18/h1-12,14,16H,13,15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5401 kcal/mol

Physical Properties
Molecular Weight: 405.478 g/mol	logS: -4.48602	SlogP: 3.24577	Reactive groups: 0

Topological Properties
Globularity: 0.0426668	Sterimol/B1: 2.24078	Sterimol/B2: 3.04948	Sterimol/B3: 5.83461
Sterimol/B4: 8.71246	Sterimol/L: 19.6277

Surface and Volume Properties
Accessible surface: 670.924	Positive charged surface: 359.021	Negative charged surface: 306.385	Volume: 370.125
Hydrophobic surface: 552.748	Hydrophilic surface: 118.176

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.