MMsINC Database Search


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MMsINC code: MMs02058906

Type: Neutral
Formula: C₁₈H₁₇NO₄S₃

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CNS(=O)(=O)c1ccccc1

InChI:

InChI=1/C18H17NO4S3/c20-25(21,15-8-3-1-4-9-15)18(17-12-7-13-24-17)14-19-26(22,23)16-10-5-2-6-11-16/h1-13,18-19H,14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4037 kcal/mol

Physical Properties
Molecular Weight: 407.535 g/mol	logS: -4.73246	SlogP: 3.3371	Reactive groups: 0

Topological Properties
Globularity: 0.0865598	Sterimol/B1: 3.12577	Sterimol/B2: 3.91162	Sterimol/B3: 4.80847
Sterimol/B4: 6.89225	Sterimol/L: 16.6403

Surface and Volume Properties
Accessible surface: 603.45	Positive charged surface: 279.894	Negative charged surface: 323.556	Volume: 344.625
Hydrophobic surface: 490.85	Hydrophilic surface: 112.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.