MMsINC Database Search


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MMsINC code: MMs03420016

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C20H17N3O3S/c24-20(14-9-16-6-2-1-3-7-16)22-17-10-12-18(13-11-17)27(25,26)23-19-8-4-5-15-21-19/h1-15H,(H,21,23)(H,22,24)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2905 kcal/mol

Physical Properties
Molecular Weight: 379.44 g/mol	logS: -4.57565	SlogP: 3.5343	Reactive groups: 0

Topological Properties
Globularity: 0.0284523	Sterimol/B1: 3.3588	Sterimol/B2: 4.11107	Sterimol/B3: 4.12199
Sterimol/B4: 6.29546	Sterimol/L: 19.6973

Surface and Volume Properties
Accessible surface: 635.831	Positive charged surface: 333.998	Negative charged surface: 301.832	Volume: 345.625
Hydrophobic surface: 499.462	Hydrophilic surface: 136.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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.