MMsINC Database Search


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MMsINC code: MMs00211827

Type: Neutral
Formula: C₁₅H₁₃IN₂O₄S

SMILES:

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

InChI:

InChI=1/C15H13IN2O4S/c1-10(19)18-23(21,22)14-7-5-13(6-8-14)17-15(20)11-3-2-4-12(16)9-11/h2-9H,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3079 kcal/mol

Physical Properties
Molecular Weight: 444.249 g/mol	logS: -4.77893	SlogP: 2.3683	Reactive groups: 0

Topological Properties
Globularity: 0.047225	Sterimol/B1: 2.46549	Sterimol/B2: 4.26548	Sterimol/B3: 5.0362
Sterimol/B4: 6.21891	Sterimol/L: 17.4014

Surface and Volume Properties
Accessible surface: 583.082	Positive charged surface: 245.939	Negative charged surface: 337.143	Volume: 308.125
Hydrophobic surface: 436.125	Hydrophilic surface: 146.957

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.