MMsINC Database Search


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MMsINC code: MMs03548304

Type: Neutral
Formula: C₁₀H₁₀N₄O₃S₃

SMILES:

s1cnnc1SCC=1CSC2N(C(=O)C2N)C=1C(O)=O

InChI:

InChI=1/C10H10N4O3S3/c11-5-7(15)14-6(9(16)17)4(1-18-8(5)14)2-19-10-13-12-3-20-10/h3,5,8H,1-2,11H2,(H,16,17)/t5-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.778 kcal/mol

Physical Properties
Molecular Weight: 330.413 g/mol	logS: -3.84952	SlogP: 0.2113	Reactive groups: 0

Topological Properties
Globularity: 0.0478699	Sterimol/B1: 2.98725	Sterimol/B2: 3.68026	Sterimol/B3: 4.14116
Sterimol/B4: 4.67915	Sterimol/L: 15.707

Surface and Volume Properties
Accessible surface: 491.172	Positive charged surface: 236.043	Negative charged surface: 214.108	Volume: 254.125
Hydrophobic surface: 169.173	Hydrophilic surface: 321.999

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03548305
PUBCHEM-ZINC06119323