MMsINC Database Search


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MMsINC code: MMs00014136

Type: Neutral
Formula: C₇H₆INS

SMILES:

Ic1cc(ccc1)C(=S)N

InChI:

InChI=1/C7H6INS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2029 kcal/mol

Physical Properties
Molecular Weight: 263.102 g/mol	logS: -3.68191	SlogP: 1.9254	Reactive groups: 0

Topological Properties
Globularity: 0.0293918	Sterimol/B1: 2.11552	Sterimol/B2: 2.81841	Sterimol/B3: 3.42759
Sterimol/B4: 6.61726	Sterimol/L: 9.84444

Surface and Volume Properties
Accessible surface: 358.428	Positive charged surface: 122.362	Negative charged surface: 236.067	Volume: 164
Hydrophobic surface: 228.564	Hydrophilic surface: 129.864

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.