MMsINC Database Search


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MMsINC code: MMs02782591

Type: Neutral
Formula: C₁₂H₁₈INO₂S

SMILES:

Ic1ccc(S(=O)(=O)N(CCC)CCC)cc1

InChI:

InChI=1/C12H18INO2S/c1-3-9-14(10-4-2)17(15,16)12-7-5-11(13)6-8-12/h5-8H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1646 kcal/mol

Physical Properties
Molecular Weight: 367.251 g/mol	logS: -3.34792	SlogP: 3.1019	Reactive groups: 0

Topological Properties
Globularity: 0.150449	Sterimol/B1: 1.969	Sterimol/B2: 3.28721	Sterimol/B3: 5.09175
Sterimol/B4: 8.22211	Sterimol/L: 14.7352

Surface and Volume Properties
Accessible surface: 505.837	Positive charged surface: 254.121	Negative charged surface: 251.717	Volume: 271.625
Hydrophobic surface: 409.656	Hydrophilic surface: 96.181

Pharmacophoric Properties
Hydrogen bond donors: 0	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.