MMsINC Database Search


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MMsINC code: MMs00221065

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(S(=O)(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C18H23N3O4S2/c1-15-8-11-21(12-9-15)27(24,25)18-6-4-17(5-7-18)26(22,23)20-14-16-3-2-10-19-13-16/h2-7,10,13,15,20H,8-9,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0836 kcal/mol

Physical Properties
Molecular Weight: 409.531 g/mol	logS: -2.91555	SlogP: 2.2471	Reactive groups: 0

Topological Properties
Globularity: 0.0550172	Sterimol/B1: 3.98402	Sterimol/B2: 4.10483	Sterimol/B3: 4.41756
Sterimol/B4: 5.27647	Sterimol/L: 20.7681

Surface and Volume Properties
Accessible surface: 653.211	Positive charged surface: 408.962	Negative charged surface: 244.249	Volume: 362.125
Hydrophobic surface: 479.124	Hydrophilic surface: 174.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.