MMsINC Database Search


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MMsINC code: MMs01690374

Type: Neutral
Formula: C₂₁H₁₆N₂O₄S

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CCNC(=O)c2oc3c(c2)cccc3)C1=O

InChI:

InChI=1/C21H16N2O4S/c24-19(17-13-15-8-4-5-9-16(15)27-17)22-10-11-23-20(25)18(28-21(23)26)12-14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,22,24)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5775 kcal/mol

Physical Properties
Molecular Weight: 392.435 g/mol	logS: -6.52339	SlogP: 3.8991	Reactive groups: 0

Topological Properties
Globularity: 0.0253653	Sterimol/B1: 3.23463	Sterimol/B2: 3.70833	Sterimol/B3: 3.78249
Sterimol/B4: 4.18998	Sterimol/L: 22.7183

Surface and Volume Properties
Accessible surface: 658.414	Positive charged surface: 344.728	Negative charged surface: 307.545	Volume: 351.25
Hydrophobic surface: 494.238	Hydrophilic surface: 164.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.