MMsINC Database Search


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MMsINC code: MMs01692777

Type: Neutral
Formula: C₁₅H₁₅NOS₂

SMILES:

S1CCC(NC(=O)Cc2ccsc2)c2c1cccc2

InChI:

InChI=1/C15H15NOS2/c17-15(9-11-5-7-18-10-11)16-13-6-8-19-14-4-2-1-3-12(13)14/h1-5,7,10,13H,6,8-9H2,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7129 kcal/mol

Physical Properties
Molecular Weight: 289.423 g/mol	logS: -4.38614	SlogP: 3.73937	Reactive groups: 0

Topological Properties
Globularity: 0.0705017	Sterimol/B1: 2.67416	Sterimol/B2: 3.11341	Sterimol/B3: 3.47673
Sterimol/B4: 7.37504	Sterimol/L: 14.1866

Surface and Volume Properties
Accessible surface: 504.001	Positive charged surface: 267.269	Negative charged surface: 236.732	Volume: 266.25
Hydrophobic surface: 431.995	Hydrophilic surface: 72.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.