MMsINC Database Search


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MMsINC code: MMs02743695

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₃

SMILES:

s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC1

InChI:

InChI=1/C18H22N2O4S3/c21-26(22,19-11-1-2-12-19)17-7-9-18(10-8-17)27(23,24)20(15-5-6-15)14-16-4-3-13-25-16/h3-4,7-10,13,15H,1-2,5-6,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0365 kcal/mol

Physical Properties
Molecular Weight: 426.582 g/mol	logS: -3.89133	SlogP: 3.1523	Reactive groups: 0

Topological Properties
Globularity: 0.097877	Sterimol/B1: 2.35275	Sterimol/B2: 4.34811	Sterimol/B3: 4.76744
Sterimol/B4: 7.95578	Sterimol/L: 16.0405

Surface and Volume Properties
Accessible surface: 615.376	Positive charged surface: 343.56	Negative charged surface: 271.816	Volume: 367.25
Hydrophobic surface: 460.15	Hydrophilic surface: 155.226

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.