MMsINC Database Search


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MMsINC code: MMs02863579

Type: Neutral
Formula: C₁₀H₁₂INO₂S

SMILES:

Ic1ccc(cc1)CSCC(N)C(O)=O

InChI:

InChI=1/C10H12INO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1709 kcal/mol

Physical Properties
Molecular Weight: 337.181 g/mol	logS: -3.02904	SlogP: 2.2027	Reactive groups: 0

Topological Properties
Globularity: 0.0582942	Sterimol/B1: 2.61556	Sterimol/B2: 2.63592	Sterimol/B3: 4.08327
Sterimol/B4: 4.67678	Sterimol/L: 16.2392

Surface and Volume Properties
Accessible surface: 484.552	Positive charged surface: 240.651	Negative charged surface: 243.901	Volume: 232.5
Hydrophobic surface: 307.447	Hydrophilic surface: 177.105

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.