MMsINC Database Search


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MMsINC code: MMs00490259

Type: Neutral
Formula: C₁₃H₁₀N₂OS₂

SMILES:

s1cccc1C(=O)CSc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H10N2OS2/c16-11(12-6-3-7-17-12)8-18-13-14-9-4-1-2-5-10(9)15-13/h1-7H,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.83 kcal/mol

Physical Properties
Molecular Weight: 274.368 g/mol	logS: -5.33364	SlogP: 3.5994	Reactive groups: 0

Topological Properties
Globularity: 0.00318583	Sterimol/B1: 2.37402	Sterimol/B2: 2.37608	Sterimol/B3: 3.7112
Sterimol/B4: 4.67754	Sterimol/L: 16.6969

Surface and Volume Properties
Accessible surface: 493.389	Positive charged surface: 232.902	Negative charged surface: 260.487	Volume: 243
Hydrophobic surface: 368.71	Hydrophilic surface: 124.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.