MMsINC Database Search


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MMsINC code: MMs00170173

Type: Neutral
Formula: C₁₉H₁₄N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2oc3c(c2)cccc3)cc1

InChI:

InChI=1/C19H14N4O4S/c24-18(17-12-13-4-1-2-5-16(13)27-17)22-14-6-8-15(9-7-14)28(25,26)23-19-20-10-3-11-21-19/h1-12H,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.967 kcal/mol

Physical Properties
Molecular Weight: 394.411 g/mol	logS: -6.11956	SlogP: 3.2759	Reactive groups: 0

Topological Properties
Globularity: 0.0576158	Sterimol/B1: 3.83126	Sterimol/B2: 4.14201	Sterimol/B3: 4.70927
Sterimol/B4: 5.93579	Sterimol/L: 18.6428

Surface and Volume Properties
Accessible surface: 630.942	Positive charged surface: 356.024	Negative charged surface: 268.405	Volume: 336.75
Hydrophobic surface: 462.873	Hydrophilic surface: 168.069

Pharmacophoric Properties
Hydrogen bond donors: 2	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.