MMsINC Database Search


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MMsINC code: MMs00886138

Type: Neutral
Formula: C₂₂H₂₇N₃O₃S₂

SMILES:

S(CCNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H27N3O3S2/c1-4-25(5-2)30(27,28)18-12-10-17(11-13-18)22(26)23-14-15-29-21-16(3)24-20-9-7-6-8-19(20)21/h6-13,24H,4-5,14-15H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.52 kcal/mol

Physical Properties
Molecular Weight: 445.608 g/mol	logS: -5.51802	SlogP: 4.02892	Reactive groups: 0

Topological Properties
Globularity: 0.0678689	Sterimol/B1: 2.51361	Sterimol/B2: 4.64607	Sterimol/B3: 4.91393
Sterimol/B4: 6.90553	Sterimol/L: 21.2687

Surface and Volume Properties
Accessible surface: 741.649	Positive charged surface: 433.988	Negative charged surface: 302.916	Volume: 419.5
Hydrophobic surface: 550.377	Hydrophilic surface: 191.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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.