MMsINC Database Search


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MMsINC code: MMs02781776

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S₂

SMILES:

S1\C(=C\c2ccccc2OCC)\C(=O)N(Cc2cccnc2)C1=S

InChI:

InChI=1/C18H16N2O2S2/c1-2-22-15-8-4-3-7-14(15)10-16-17(21)20(18(23)24-16)12-13-6-5-9-19-11-13/h3-11H,2,12H2,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6337 kcal/mol

Physical Properties
Molecular Weight: 356.47 g/mol	logS: -5.1253	SlogP: 4.1481	Reactive groups: 0

Topological Properties
Globularity: 0.044191	Sterimol/B1: 3.53571	Sterimol/B2: 3.60593	Sterimol/B3: 4.44282
Sterimol/B4: 6.85313	Sterimol/L: 16.922

Surface and Volume Properties
Accessible surface: 583.968	Positive charged surface: 337.219	Negative charged surface: 246.75	Volume: 327.25
Hydrophobic surface: 412.978	Hydrophilic surface: 170.99

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.