MMsINC Database Search


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MMsINC code: MMs00250063

Type: Neutral
Formula: C₂₂H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C22H27N3O4S/c1-3-25(4-2)30(28,29)20-12-10-19(11-13-20)22(27)24-16-14-23(15-17-24)21(26)18-8-6-5-7-9-18/h5-13H,3-4,14-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.94 kcal/mol

Physical Properties
Molecular Weight: 429.541 g/mol	logS: -3.97632	SlogP: 2.3153	Reactive groups: 0

Topological Properties
Globularity: 0.071318	Sterimol/B1: 2.45705	Sterimol/B2: 5.37348	Sterimol/B3: 6.04318
Sterimol/B4: 6.49583	Sterimol/L: 18.5242

Surface and Volume Properties
Accessible surface: 692.147	Positive charged surface: 429.669	Negative charged surface: 262.478	Volume: 401.25
Hydrophobic surface: 532.625	Hydrophilic surface: 159.522

Pharmacophoric Properties
Hydrogen bond donors: 0	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.