MMsINC Database Search


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MMsINC code: MMs01385858

Type: Neutral
Formula: C₁₀H₁₂INOS

SMILES:

Ic1ccccc1NC(=O)CCSC

InChI:

InChI=1/C10H12INOS/c1-14-7-6-10(13)12-9-5-3-2-4-8(9)11/h2-5H,6-7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1286 kcal/mol

Physical Properties
Molecular Weight: 321.182 g/mol	logS: -3.45229	SlogP: 2.9828	Reactive groups: 0

Topological Properties
Globularity: 0.0266259	Sterimol/B1: 2.51636	Sterimol/B2: 3.19273	Sterimol/B3: 3.71337
Sterimol/B4: 5.99273	Sterimol/L: 15.0089

Surface and Volume Properties
Accessible surface: 465.828	Positive charged surface: 224.22	Negative charged surface: 241.607	Volume: 225.125
Hydrophobic surface: 394.283	Hydrophilic surface: 71.545

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