MMsINC Database Search


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MMsINC code: MMs02084280

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₃

SMILES:

s1cccc1S(=O)(=O)N1CCCc2c1cc(NS(=O)(=O)CC)cc2

InChI:

InChI=1/C15H18N2O4S3/c1-2-23(18,19)16-13-8-7-12-5-3-9-17(14(12)11-13)24(20,21)15-6-4-10-22-15/h4,6-8,10-11,16H,2-3,5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3483 kcal/mol

Physical Properties
Molecular Weight: 386.517 g/mol	logS: -3.63814	SlogP: 2.65117	Reactive groups: 0

Topological Properties
Globularity: 0.15094	Sterimol/B1: 2.36781	Sterimol/B2: 5.69709	Sterimol/B3: 5.88601
Sterimol/B4: 6.02406	Sterimol/L: 12.992

Surface and Volume Properties
Accessible surface: 561.068	Positive charged surface: 300.045	Negative charged surface: 261.023	Volume: 320.5
Hydrophobic surface: 402.637	Hydrophilic surface: 158.431

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.