MMsINC Database Search


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MMsINC code: MMs00895196

Type: Neutral
Formula: C₁₅H₁₇NO₃S₂

SMILES:

s1cccc1CNC(=O)CCS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H17NO3S2/c1-12-4-6-14(7-5-12)21(18,19)10-8-15(17)16-11-13-3-2-9-20-13/h2-7,9H,8,10-11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7569 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -3.62855	SlogP: 2.80312	Reactive groups: 0

Topological Properties
Globularity: 0.0429746	Sterimol/B1: 2.51397	Sterimol/B2: 3.36248	Sterimol/B3: 4.05281
Sterimol/B4: 5.33023	Sterimol/L: 19.6624

Surface and Volume Properties
Accessible surface: 581.557	Positive charged surface: 297.373	Negative charged surface: 284.185	Volume: 291.5
Hydrophobic surface: 472.149	Hydrophilic surface: 109.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.