MMsINC Database Search


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MMsINC code: MMs03266397

Type: Neutral
Formula: C₆H₆N₄OS

SMILES:

S=C1NC(=O)c2[nH]cnc2N1C

InChI:

InChI=1/C6H6N4OS/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.14566 kcal/mol

Physical Properties
Molecular Weight: 182.207 g/mol	logS: -2.37221	SlogP: -0.1258	Reactive groups: 0

Topological Properties
Globularity: 0.0219428	Sterimol/B1: 2.33427	Sterimol/B2: 2.34248	Sterimol/B3: 2.51269
Sterimol/B4: 5.98887	Sterimol/L: 10.1714

Surface and Volume Properties
Accessible surface: 332.122	Positive charged surface: 211.733	Negative charged surface: 120.389	Volume: 147.625
Hydrophobic surface: 129.737	Hydrophilic surface: 202.385

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: no related molecules available.