MMsINC Database Search


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MMsINC code: MMs01391912

Type: Neutral
Formula: C₂₂H₂₁N₃O₃S₂

SMILES:

S(c1ncccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1

InChI:

InChI=1/C22H21N3O3S2/c26-21(20-9-6-14-23-22(20)29-18-7-2-1-3-8-18)24-17-10-12-19(13-11-17)30(27,28)25-15-4-5-16-25/h1-3,6-14H,4-5,15-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1186 kcal/mol

Physical Properties
Molecular Weight: 439.56 g/mol	logS: -5.71919	SlogP: 4.2696	Reactive groups: 0

Topological Properties
Globularity: 0.0542086	Sterimol/B1: 2.31463	Sterimol/B2: 3.96497	Sterimol/B3: 4.69308
Sterimol/B4: 7.80413	Sterimol/L: 20.6999

Surface and Volume Properties
Accessible surface: 698.25	Positive charged surface: 425.666	Negative charged surface: 272.584	Volume: 396.625
Hydrophobic surface: 582.206	Hydrophilic surface: 116.044

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.