MMsINC Database Search


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MMsINC code: MMs01824319

Type: Neutral
Formula: C₂₀H₁₄N₂O₂S₃

SMILES:

S1\C(=C/c2cc3cc(OC)ccc3nc2Sc2ccccc2)\C(=O)NC1=S

InChI:

InChI=1/C20H14N2O2S3/c1-24-14-7-8-16-12(10-14)9-13(11-17-18(23)22-20(25)27-17)19(21-16)26-15-5-3-2-4-6-15/h2-11H,1H3,(H,22,23,25)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.52 kcal/mol

Physical Properties
Molecular Weight: 410.542 g/mol	logS: -8.13938	SlogP: 4.8834	Reactive groups: 0

Topological Properties
Globularity: 0.0629086	Sterimol/B1: 2.51389	Sterimol/B2: 3.69265	Sterimol/B3: 3.81604
Sterimol/B4: 11.1818	Sterimol/L: 17.1549

Surface and Volume Properties
Accessible surface: 640.988	Positive charged surface: 322.856	Negative charged surface: 312.948	Volume: 355.375
Hydrophobic surface: 403.618	Hydrophilic surface: 237.37

Pharmacophoric Properties
Hydrogen bond donors: 1	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.