MMsINC Database Search


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MMsINC code: MMs00006639

Type: Neutral
Formula: C₉H₉NOS₂

SMILES:

s1c2cc(OCC)ccc2nc1S

InChI:

InChI=1/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0881 kcal/mol

Physical Properties
Molecular Weight: 211.309 g/mol	logS: -4.0673	SlogP: 2.9837	Reactive groups: 0

Topological Properties
Globularity: 0.0135223	Sterimol/B1: 2.37573	Sterimol/B2: 2.37651	Sterimol/B3: 3.83882
Sterimol/B4: 4.17203	Sterimol/L: 14.6341

Surface and Volume Properties
Accessible surface: 405.41	Positive charged surface: 209.926	Negative charged surface: 195.485	Volume: 189.625
Hydrophobic surface: 284.042	Hydrophilic surface: 121.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.