MMsINC Database Search


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MMsINC code: MMs02170566

Type: Neutral
Formula: C₁₃H₁₃NO₃S₂

SMILES:

s1cccc1S(=O)(=NC(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C13H13NO3S2/c1-17-11-7-5-10(6-8-11)13(15)14-19(2,16)12-4-3-9-18-12/h3-9H,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3043 kcal/mol

Physical Properties
Molecular Weight: 295.383 g/mol	logS: -3.63684	SlogP: 3.1589	Reactive groups: 0

Topological Properties
Globularity: 0.12526	Sterimol/B1: 3.35721	Sterimol/B2: 3.51876	Sterimol/B3: 4.27077
Sterimol/B4: 5.5299	Sterimol/L: 15.1003

Surface and Volume Properties
Accessible surface: 522.767	Positive charged surface: 285.63	Negative charged surface: 237.137	Volume: 258.875
Hydrophobic surface: 463.804	Hydrophilic surface: 58.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 1	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.