MMsINC Database Search


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MMsINC code: MMs03325754

Type: Neutral
Formula: C₂₁H₁₈N₄O₃S

SMILES:

S(O\N=C(\Cn1nnc2c1cccc2)/c1ccccc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C21H18N4O3S/c1-16-11-13-18(14-12-16)29(26,27)28-23-20(17-7-3-2-4-8-17)15-25-21-10-6-5-9-19(21)22-24-25/h2-14H,15H2,1H3/b23-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.276 kcal/mol

Physical Properties
Molecular Weight: 406.466 g/mol	logS: -5.89834	SlogP: 3.81592	Reactive groups: 0

Topological Properties
Globularity: 0.177981	Sterimol/B1: 2.80147	Sterimol/B2: 6.12419	Sterimol/B3: 7.27316
Sterimol/B4: 7.28803	Sterimol/L: 14.072

Surface and Volume Properties
Accessible surface: 648.676	Positive charged surface: 320.83	Negative charged surface: 327.845	Volume: 368.5
Hydrophobic surface: 547.384	Hydrophilic surface: 101.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.