MMsINC Database Search


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MMsINC code: MMs02077011

Type: Neutral
Formula: C₁₂H₁₃N₃OS

SMILES:

S(Cc1ncccc1)C=1NC(=O)C(C)=C(N=1)C

InChI:

InChI=1/C12H13N3OS/c1-8-9(2)14-12(15-11(8)16)17-7-10-5-3-4-6-13-10/h3-6H,7H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8899 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -2.70023	SlogP: 2.3609	Reactive groups: 0

Topological Properties
Globularity: 0.0533469	Sterimol/B1: 3.49278	Sterimol/B2: 3.80019	Sterimol/B3: 4.12587
Sterimol/B4: 4.35791	Sterimol/L: 15.3514

Surface and Volume Properties
Accessible surface: 471.817	Positive charged surface: 294.86	Negative charged surface: 176.957	Volume: 231.25
Hydrophobic surface: 338.504	Hydrophilic surface: 133.313

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.