MMsINC Database Search


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MMsINC code: MMs00934239

Type: Neutral
Formula: C₈H₇N₃OS

SMILES:

S1CC(=O)N=C1Nc1cccnc1

InChI:

InChI=1/C8H7N3OS/c12-7-5-13-8(11-7)10-6-2-1-3-9-4-6/h1-4H,5H2,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9719 kcal/mol

Physical Properties
Molecular Weight: 193.23 g/mol	logS: -2.00759	SlogP: 1.1229	Reactive groups: 0

Topological Properties
Globularity: 0.0267848	Sterimol/B1: 2.32771	Sterimol/B2: 2.59274	Sterimol/B3: 2.66211
Sterimol/B4: 5.22492	Sterimol/L: 11.7788

Surface and Volume Properties
Accessible surface: 368.399	Positive charged surface: 228.649	Negative charged surface: 139.75	Volume: 165.5
Hydrophobic surface: 216.749	Hydrophilic surface: 151.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.