MMsINC Database Search


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MMsINC code: MMs01011247

Type: Neutral
Formula: C₁₅H₁₃N₃O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc2c(nc(O)cc2)cc1

InChI:

InChI=1/C15H13N3O3S/c19-15-6-3-12-8-13(4-5-14(12)18-15)22(20,21)17-10-11-2-1-7-16-9-11/h1-9,17H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2987 kcal/mol

Physical Properties
Molecular Weight: 315.353 g/mol	logS: -2.27047	SlogP: 2.0803	Reactive groups: 0

Topological Properties
Globularity: 0.117086	Sterimol/B1: 2.23846	Sterimol/B2: 2.82144	Sterimol/B3: 5.04863
Sterimol/B4: 6.98706	Sterimol/L: 16.332

Surface and Volume Properties
Accessible surface: 530.107	Positive charged surface: 302.16	Negative charged surface: 223.056	Volume: 275.375
Hydrophobic surface: 343.934	Hydrophilic surface: 186.173

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.