MMsINC Database Search


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MMsINC code: MMs01059788

Type: Neutral
Formula: C₂₂H₂₇N₃O₃S

SMILES:

S(=O)(=O)(NCCN(CC)c1cc(ccc1)C)c1cc(ccc1C)-c1onc(c1)C

InChI:

InChI=1/C22H27N3O3S/c1-5-25(20-8-6-7-16(2)13-20)12-11-23-29(26,27)22-15-19(10-9-17(22)3)21-14-18(4)24-28-21/h6-10,13-15,23H,5,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7446 kcal/mol

Physical Properties
Molecular Weight: 413.542 g/mol	logS: -5.26113	SlogP: 4.07166	Reactive groups: 0

Topological Properties
Globularity: 0.192471	Sterimol/B1: 2.48291	Sterimol/B2: 5.92671	Sterimol/B3: 6.55045
Sterimol/B4: 7.46728	Sterimol/L: 16.4224

Surface and Volume Properties
Accessible surface: 710.508	Positive charged surface: 410.722	Negative charged surface: 299.785	Volume: 399
Hydrophobic surface: 578.224	Hydrophilic surface: 132.284

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.