MMsINC Database Search


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MMsINC code: MMs00835682

Type: Neutral
Formula: C₁₃H₁₀N₂S₂

SMILES:

s1c2c(nc1Sc1ccc(N)cc1)cccc2

InChI:

InChI=1/C13H10N2S2/c14-9-5-7-10(8-6-9)16-13-15-11-3-1-2-4-12(11)17-13/h1-8H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1416 kcal/mol

Physical Properties
Molecular Weight: 258.369 g/mol	logS: -5.23787	SlogP: 4.0297	Reactive groups: 0

Topological Properties
Globularity: 0.0680796	Sterimol/B1: 3.60241	Sterimol/B2: 3.64171	Sterimol/B3: 3.86936
Sterimol/B4: 4.92801	Sterimol/L: 14.736

Surface and Volume Properties
Accessible surface: 463.279	Positive charged surface: 241.637	Negative charged surface: 221.642	Volume: 234
Hydrophobic surface: 370.024	Hydrophilic surface: 93.255

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.