MMsINC Database Search


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MMsINC code: MMs01644211

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S₃

SMILES:

s1cccc1S(=O)(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1

InChI:

InChI=1/C14H18N2O4S3/c1-3-16(4-2)23(19,20)13-8-5-7-12(11-13)15-22(17,18)14-9-6-10-21-14/h5-11,15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7445 kcal/mol

Physical Properties
Molecular Weight: 374.506 g/mol	logS: -3.57971	SlogP: 2.5794	Reactive groups: 0

Topological Properties
Globularity: 0.160603	Sterimol/B1: 2.47703	Sterimol/B2: 4.21928	Sterimol/B3: 5.00113
Sterimol/B4: 6.77652	Sterimol/L: 14.9481

Surface and Volume Properties
Accessible surface: 564.908	Positive charged surface: 288.016	Negative charged surface: 276.892	Volume: 313.625
Hydrophobic surface: 390.509	Hydrophilic surface: 174.399

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.