MMsINC Database Search


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MMsINC code: MMs03204148

Type: Neutral
Formula: C₁₁H₁₁N₅O₃S

SMILES:

S(O)(=O)(=O)Nc1nc2c(n1C)ccc1ncc(nc12)C

InChI:

InChI=1/C11H11N5O3S/c1-6-5-12-7-3-4-8-10(9(7)13-6)14-11(16(8)2)15-20(17,18)19/h3-5H,1-2H3,(H,14,15)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1417 kcal/mol

Physical Properties
Molecular Weight: 293.307 g/mol	logS: -1.66028	SlogP: 0.83312	Reactive groups: 0

Topological Properties
Globularity: 0.0302899	Sterimol/B1: 2.59814	Sterimol/B2: 3.09271	Sterimol/B3: 3.23138
Sterimol/B4: 7.16944	Sterimol/L: 13.1843

Surface and Volume Properties
Accessible surface: 481.295	Positive charged surface: 299.157	Negative charged surface: 182.138	Volume: 237.375
Hydrophobic surface: 278.697	Hydrophilic surface: 202.598

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03204149
PUBCHEM-ZINC05116402