MMsINC Database Search


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MMsINC code: MMs00501929

Type: Neutral
Formula: C₁₄H₁₅NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C14H15NO2S2/c16-19(17,14-9-4-10-18-14)15-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,4-5,7,9-10,13,15H,3,6,8H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9417 kcal/mol

Physical Properties
Molecular Weight: 293.411 g/mol	logS: -3.85663	SlogP: 3.19947	Reactive groups: 0

Topological Properties
Globularity: 0.163252	Sterimol/B1: 2.44414	Sterimol/B2: 4.10373	Sterimol/B3: 4.45211
Sterimol/B4: 7.60395	Sterimol/L: 12.2306

Surface and Volume Properties
Accessible surface: 484.394	Positive charged surface: 245.249	Negative charged surface: 239.145	Volume: 260.25
Hydrophobic surface: 408.633	Hydrophilic surface: 75.761

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