MMsINC Database Search


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MMsINC code: MMs02967147

Type: Ionized
Formula: C₁₈H₁₁INO₅S-

SMILES:

Ic1cc(ccc1OCc1ccc(cc1)C(=O)[O-])\C=C/1\SC(=O)NC\1=O

InChI:

InChI=1/C18H12INO5S/c19-13-7-11(8-15-16(21)20-18(24)26-15)3-6-14(13)25-9-10-1-4-12(5-2-10)17(22)23/h1-8H,9H2,(H,22,23)(H,20,21,24)/p-1/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3129 kcal/mol

Physical Properties
Molecular Weight: 480.258 g/mol	logS: -6.13031	SlogP: 2.824	Reactive groups: 0

Topological Properties
Globularity: 0.0427199	Sterimol/B1: 2.48996	Sterimol/B2: 3.52708	Sterimol/B3: 4.18203
Sterimol/B4: 6.61321	Sterimol/L: 20.5045

Surface and Volume Properties
Accessible surface: 629.561	Positive charged surface: 257.139	Negative charged surface: 372.422	Volume: 338.5
Hydrophobic surface: 363.956	Hydrophilic surface: 265.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02967146
PUBCHEM-ZINC02959287