MMsINC Database Search


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MMsINC code: MMs01089383

Type: Neutral
Formula: C₁₉H₁₄N₂OS₃

SMILES:

S1\C(=C/C=C/2\Sc3c(N\2c2ccccc2)cccc3)\C(=O)N(C)C1=S

InChI:

InChI=1/C19H14N2OS3/c1-20-18(22)16(25-19(20)23)11-12-17-21(13-7-3-2-4-8-13)14-9-5-6-10-15(14)24-17/h2-12H,1H3/b16-11+,17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.077 kcal/mol

Physical Properties
Molecular Weight: 382.532 g/mol	logS: -7.21752	SlogP: 5.1458	Reactive groups: 0

Topological Properties
Globularity: 0.046758	Sterimol/B1: 3.53523	Sterimol/B2: 3.7389	Sterimol/B3: 5.78599
Sterimol/B4: 5.80673	Sterimol/L: 17.5432

Surface and Volume Properties
Accessible surface: 616.424	Positive charged surface: 298.303	Negative charged surface: 318.12	Volume: 343.125
Hydrophobic surface: 430.86	Hydrophilic surface: 185.564

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.