MMsINC Database Search


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MMsINC code: MMs01561477

Type: Neutral
Formula: C₁₃H₁₆INOS

SMILES:

Ic1ccc(NC(=O)CSC2CCCC2)cc1

InChI:

InChI=1/C13H16INOS/c14-10-5-7-11(8-6-10)15-13(16)9-17-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2991 kcal/mol

Physical Properties
Molecular Weight: 361.247 g/mol	logS: -4.52629	SlogP: 3.9055	Reactive groups: 0

Topological Properties
Globularity: 0.0390286	Sterimol/B1: 2.97693	Sterimol/B2: 3.02389	Sterimol/B3: 4.00155
Sterimol/B4: 4.66983	Sterimol/L: 18.0631

Surface and Volume Properties
Accessible surface: 531.734	Positive charged surface: 293.265	Negative charged surface: 238.47	Volume: 267.875
Hydrophobic surface: 461.72	Hydrophilic surface: 70.014

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.