MMsINC Database Search


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MMsINC code: MMs02367061

Type: Neutral
Formula: C₇H₈N₄O₃S

SMILES:

S(C)c1nc2NC(=O)N(O)C(=O)c2n1C

InChI:

InChI=1/C7H8N4O3S/c1-10-3-4(9-7(10)15-2)8-6(13)11(14)5(3)12/h14H,1-2H3,(H,8,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0202 kcal/mol

Physical Properties
Molecular Weight: 228.232 g/mol	logS: -2.32684	SlogP: 0.8781	Reactive groups: 0

Topological Properties
Globularity: 0.0188014	Sterimol/B1: 1.969	Sterimol/B2: 2.37945	Sterimol/B3: 2.51256
Sterimol/B4: 6.66526	Sterimol/L: 12.7376

Surface and Volume Properties
Accessible surface: 387.756	Positive charged surface: 231.873	Negative charged surface: 155.883	Volume: 182.125
Hydrophobic surface: 149.414	Hydrophilic surface: 238.342

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.