MMsINC Database Search


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MMsINC code: MMs00008784

Type: Neutral
Formula: C₄H₄N₂OS

SMILES:

S=C1NC(=O)C=CN1

InChI:

InChI=1/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.9743 kcal/mol

Physical Properties
Molecular Weight: 128.155 g/mol	logS: -1.64801	SlogP: -0.4956	Reactive groups: 0

Topological Properties
Globularity: 5.64378e-07	Sterimol/B1: 2.33209	Sterimol/B2: 2.33391	Sterimol/B3: 3.58452
Sterimol/B4: 4.03209	Sterimol/L: 9.33025

Surface and Volume Properties
Accessible surface: 266.845	Positive charged surface: 112.996	Negative charged surface: 153.849	Volume: 106.625
Hydrophobic surface: 86.3448	Hydrophilic surface: 180.5002

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.