MMsINC Database Search


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MMsINC code: MMs02094176

Type: Neutral
Formula: C₁₈H₁₆N₂S₂

SMILES:

S(c1ccccc1)c1nc(nc(c1)CSC)-c1ccccc1

InChI:

InChI=1/C18H16N2S2/c1-21-13-15-12-17(22-16-10-6-3-7-11-16)20-18(19-15)14-8-4-2-5-9-14/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7054 kcal/mol

Physical Properties
Molecular Weight: 324.472 g/mol	logS: -7.24828	SlogP: 5.4242	Reactive groups: 0

Topological Properties
Globularity: 0.0635517	Sterimol/B1: 2.84409	Sterimol/B2: 3.68712	Sterimol/B3: 3.76082
Sterimol/B4: 9.41537	Sterimol/L: 15.8428

Surface and Volume Properties
Accessible surface: 583.341	Positive charged surface: 303.823	Negative charged surface: 275.037	Volume: 314.125
Hydrophobic surface: 487.77	Hydrophilic surface: 95.571

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: 1

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Ions/Tautomers related molecules: no related molecules available.