MMsINC Database Search


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MMsINC code: MMs00205276

Type: Neutral
Formula: C₁₉H₁₈N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2c(OC)cccc2OC)cc1

InChI:

InChI=1/C19H18N4O5S/c1-27-15-5-3-6-16(28-2)17(15)18(24)22-13-7-9-14(10-8-13)29(25,26)23-19-20-11-4-12-21-19/h3-12H,1-2H3,(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)=64.2577 kcal/mol

Physical Properties
Molecular Weight: 414.442 g/mol	logS: -4.62207	SlogP: 2.5469	Reactive groups: 0

Topological Properties
Globularity: 0.106445	Sterimol/B1: 2.42218	Sterimol/B2: 4.51245	Sterimol/B3: 5.62874
Sterimol/B4: 9.36701	Sterimol/L: 17.6781

Surface and Volume Properties
Accessible surface: 662.878	Positive charged surface: 443.812	Negative charged surface: 219.066	Volume: 358.25
Hydrophobic surface: 504.298	Hydrophilic surface: 158.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.