MMsINC Database Search


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MMsINC code: MMs02818352

Type: Neutral
Formula: C₁₈H₁₀N₂S₂

SMILES:

S1c2c3c(ncc2Sc2c1c1c(nc2)cccc1)cccc3

InChI:

InChI=1/C18H10N2S2/c1-3-7-13-11(5-1)17-15(9-19-13)21-16-10-20-14-8-4-2-6-12(14)18(16)22-17/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7303 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -5.41556	SlogP: 5.3988	Reactive groups: 0

Topological Properties
Globularity: 0.017119	Sterimol/B1: 2.56119	Sterimol/B2: 2.63924	Sterimol/B3: 3.19994
Sterimol/B4: 7.31463	Sterimol/L: 14.6639

Surface and Volume Properties
Accessible surface: 497.12	Positive charged surface: 266.499	Negative charged surface: 220.237	Volume: 279.375
Hydrophobic surface: 404.858	Hydrophilic surface: 92.262

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.