MMsINC Database Search


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MMsINC code: MMs02828589

Type: Neutral
Formula: C₁₄H₁₀N₂S₂

SMILES:

S1SC=C(C(=C1)c1ncccc1)c1ncccc1

InChI:

InChI=1/C14H10N2S2/c1-3-7-15-13(5-1)11-9-17-18-10-12(11)14-6-2-4-8-16-14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4433 kcal/mol

Physical Properties
Molecular Weight: 270.38 g/mol	logS: -3.72474	SlogP: 4.2536	Reactive groups: 1

Topological Properties
Globularity: 0.143269	Sterimol/B1: 3.23517	Sterimol/B2: 3.44207	Sterimol/B3: 4.17421
Sterimol/B4: 8.2105	Sterimol/L: 11.0968

Surface and Volume Properties
Accessible surface: 451.051	Positive charged surface: 220.76	Negative charged surface: 230.292	Volume: 245.375
Hydrophobic surface: 433.937	Hydrophilic surface: 17.114

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.