MMsINC Database Search


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MMsINC code: MMs02720438

Type: Neutral
Formula: C₁₅H₁₉IO₂S

SMILES:

IC1CCC=CCCC1S(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H19IO2S/c1-12-8-10-13(11-9-12)19(17,18)15-7-5-3-2-4-6-14(15)16/h2-3,8-11,14-15H,4-7H2,1H3/b3-2+/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.083 kcal/mol

Physical Properties
Molecular Weight: 390.285 g/mol	logS: -4.6298	SlogP: 4.49102	Reactive groups: 0

Topological Properties
Globularity: 0.150298	Sterimol/B1: 2.88534	Sterimol/B2: 4.09009	Sterimol/B3: 5.0667
Sterimol/B4: 5.42292	Sterimol/L: 14.0585

Surface and Volume Properties
Accessible surface: 501.761	Positive charged surface: 263.172	Negative charged surface: 238.588	Volume: 288.625
Hydrophobic surface: 450.708	Hydrophilic surface: 51.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.