MMsINC Database Search


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MMsINC code: MMs01869702

Type: Neutral
Formula: C₁₃H₁₃N₃O₃S

SMILES:

S(O)(=O)(=O)c1cc(n(c1)C)-c1nc2c(n1C)cccc2

InChI:

InChI=1/C13H13N3O3S/c1-15-8-9(20(17,18)19)7-12(15)13-14-10-5-3-4-6-11(10)16(13)2/h3-8H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6315 kcal/mol

Physical Properties
Molecular Weight: 291.331 g/mol	logS: -2.74035	SlogP: 1.9782	Reactive groups: 0

Topological Properties
Globularity: 0.0233784	Sterimol/B1: 2.20713	Sterimol/B2: 2.51045	Sterimol/B3: 3.26255
Sterimol/B4: 7.33154	Sterimol/L: 14.8956

Surface and Volume Properties
Accessible surface: 487.116	Positive charged surface: 282.71	Negative charged surface: 204.406	Volume: 248.625
Hydrophobic surface: 336.495	Hydrophilic surface: 150.621

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01869703
IBS-ZINC02593383