MMsINC Database Search


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MMsINC code: MMs02773083

Type: Neutral
Formula: C₁₅H₁₆INO₃S

SMILES:

Ic1cc(S(=O)(=O)NC(C)c2ccccc2)ccc1OC

InChI:

InChI=1/C15H16INO3S/c1-11(12-6-4-3-5-7-12)17-21(18,19)13-8-9-15(20-2)14(16)10-13/h3-11,17H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0002 kcal/mol

Physical Properties
Molecular Weight: 417.267 g/mol	logS: -4.35987	SlogP: 3.4348	Reactive groups: 0

Topological Properties
Globularity: 0.180251	Sterimol/B1: 3.30783	Sterimol/B2: 4.84211	Sterimol/B3: 5.03575
Sterimol/B4: 7.30797	Sterimol/L: 13.3236

Surface and Volume Properties
Accessible surface: 559.331	Positive charged surface: 275.864	Negative charged surface: 283.467	Volume: 304.125
Hydrophobic surface: 468.565	Hydrophilic surface: 90.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.