MMsINC Database Search


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MMsINC code: MMs01506189

Type: Neutral
Formula: C₁₅H₁₅IN₂O₃S

SMILES:

Ic1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C15H15IN2O3S/c1-18(2)22(20,21)14-8-6-13(7-9-14)17-15(19)11-4-3-5-12(16)10-11/h3-10H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3509 kcal/mol

Physical Properties
Molecular Weight: 430.266 g/mol	logS: -4.25995	SlogP: 2.7938	Reactive groups: 0

Topological Properties
Globularity: 0.0461236	Sterimol/B1: 3.33294	Sterimol/B2: 4.0746	Sterimol/B3: 4.38174
Sterimol/B4: 5.06618	Sterimol/L: 16.7649

Surface and Volume Properties
Accessible surface: 574.545	Positive charged surface: 287.569	Negative charged surface: 286.976	Volume: 311.625
Hydrophobic surface: 481.771	Hydrophilic surface: 92.774

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