MMsINC Database Search


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MMsINC code: MMs02865384

Type: Neutral
Formula: C₁₄H₁₁IO₃S

SMILES:

Ic1sc(cc1)C(=O)c1ccc(cc1)C(C(O)=O)C

InChI:

InChI=1/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0473 kcal/mol

Physical Properties
Molecular Weight: 386.209 g/mol	logS: -4.79978	SlogP: 3.7718	Reactive groups: 0

Topological Properties
Globularity: 0.0596903	Sterimol/B1: 2.07709	Sterimol/B2: 4.51312	Sterimol/B3: 4.51929
Sterimol/B4: 6.00001	Sterimol/L: 14.4636

Surface and Volume Properties
Accessible surface: 513.363	Positive charged surface: 211.324	Negative charged surface: 302.039	Volume: 267.25
Hydrophobic surface: 372.205	Hydrophilic surface: 141.158

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02865385
PUBCHEM-ZINC02047443