MMsINC Database Search


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MMsINC code: MMs00133491

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

S(CC(=O)N)C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C12H13N3O2S/c1-2-15-11(17)8-5-3-4-6-9(8)14-12(15)18-7-10(13)16/h3-6H,2,7H2,1H3,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1638 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -3.73907	SlogP: 1.3683	Reactive groups: 0

Topological Properties
Globularity: 0.0384849	Sterimol/B1: 2.08014	Sterimol/B2: 2.50256	Sterimol/B3: 3.44602
Sterimol/B4: 8.82042	Sterimol/L: 13.8052

Surface and Volume Properties
Accessible surface: 474.587	Positive charged surface: 296.009	Negative charged surface: 178.578	Volume: 236.375
Hydrophobic surface: 280.841	Hydrophilic surface: 193.746

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.