MMsINC Database Search


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MMsINC code: MMs02815001

Type: Neutral
Formula: C₇H₈N₄O₂S

SMILES:

S(CC)c1[nH]c2c(n1)NC(=O)NC2=O

InChI:

InChI=1/C7H8N4O2S/c1-2-14-7-8-3-4(10-7)9-6(13)11-5(3)12/h2H2,1H3,(H3,8,9,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-41.3183 kcal/mol

Physical Properties
Molecular Weight: 212.233 g/mol	logS: -2.95665	SlogP: 0.797	Reactive groups: 0

Topological Properties
Globularity: 0.0140065	Sterimol/B1: 2.37512	Sterimol/B2: 2.37572	Sterimol/B3: 3.68903
Sterimol/B4: 4.16089	Sterimol/L: 12.6951

Surface and Volume Properties
Accessible surface: 386.5	Positive charged surface: 234.703	Negative charged surface: 151.797	Volume: 174.875
Hydrophobic surface: 100.413	Hydrophilic surface: 286.087

Pharmacophoric Properties
Hydrogen bond donors: 4	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.