MMsINC Database Search


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MMsINC code: MMs01561126

Type: Neutral
Formula: C₁₃H₁₆INOS

SMILES:

Ic1ccccc1NC(=O)CSC1CCCC1

InChI:

InChI=1/C13H16INOS/c14-11-7-3-4-8-12(11)15-13(16)9-17-10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8545 kcal/mol

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

Topological Properties
Globularity: 0.0375212	Sterimol/B1: 2.53329	Sterimol/B2: 2.99368	Sterimol/B3: 3.92337
Sterimol/B4: 7.08104	Sterimol/L: 16.2314

Surface and Volume Properties
Accessible surface: 519.589	Positive charged surface: 286.012	Negative charged surface: 233.576	Volume: 267.25
Hydrophobic surface: 462.047	Hydrophilic surface: 57.542

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.