MMsINC Database Search


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MMsINC code: MMs02255850

Type: Neutral
Formula: C₉H₇NS₂

SMILES:

s1c2c(nc1SC=C)cccc2

InChI:

InChI=1/C9H7NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h2-6H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9574 kcal/mol

Physical Properties
Molecular Weight: 193.294 g/mol	logS: -3.95611	SlogP: 3.5319	Reactive groups: 0

Topological Properties
Globularity: 2.91109e-07	Sterimol/B1: 2.1853	Sterimol/B2: 2.19255	Sterimol/B3: 3.87854
Sterimol/B4: 3.99362	Sterimol/L: 13.111

Surface and Volume Properties
Accessible surface: 376.831	Positive charged surface: 160.521	Negative charged surface: 216.31	Volume: 176.5
Hydrophobic surface: 303.846	Hydrophilic surface: 72.985

Pharmacophoric Properties
Hydrogen bond donors: 0	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.