MMsINC Database Search


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MMsINC code: MMs01699417

Type: Neutral
Formula: C₁₅H₁₃N₃O₄S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1C(=O)C)c1ncccn1

InChI:

InChI=1/C15H13N3O4S/c1-9(19)10-5-12-13(22-8-21-12)6-11(10)18-14(20)7-23-15-16-3-2-4-17-15/h2-6H,7-8H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1593 kcal/mol

Physical Properties
Molecular Weight: 331.352 g/mol	logS: -4.17468	SlogP: 2.1387	Reactive groups: 0

Topological Properties
Globularity: 0.0184322	Sterimol/B1: 2.29658	Sterimol/B2: 2.58546	Sterimol/B3: 3.01122
Sterimol/B4: 8.10953	Sterimol/L: 17.2811

Surface and Volume Properties
Accessible surface: 554.163	Positive charged surface: 366.317	Negative charged surface: 187.846	Volume: 282.375
Hydrophobic surface: 368.525	Hydrophilic surface: 185.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.