MMsINC Database Search


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MMsINC code: MMs00341792

Type: Neutral
Formula: C₁₃H₁₅NO₃S₂

SMILES:

s1cccc1CNS(=O)(=O)c1cc(ccc1OC)C

InChI:

InChI=1/C13H15NO3S2/c1-10-5-6-12(17-2)13(8-10)19(15,16)14-9-11-4-3-7-18-11/h3-8,14H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1373 kcal/mol

Physical Properties
Molecular Weight: 297.399 g/mol	logS: -3.32173	SlogP: 2.81002	Reactive groups: 0

Topological Properties
Globularity: 0.123952	Sterimol/B1: 2.84952	Sterimol/B2: 3.0431	Sterimol/B3: 5.5005
Sterimol/B4: 6.47343	Sterimol/L: 15.3039

Surface and Volume Properties
Accessible surface: 509.194	Positive charged surface: 262.092	Negative charged surface: 247.102	Volume: 262.375
Hydrophobic surface: 424.984	Hydrophilic surface: 84.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.