MMsINC Database Search


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MMsINC code: MMs01281035

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S

SMILES:

S1CCN=C1NC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C12H15N3O2S/c1-6-9(8(3)16)7(2)14-10(6)11(17)15-12-13-4-5-18-12/h14H,4-5H2,1-3H3,(H,13,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9342 kcal/mol

Physical Properties
Molecular Weight: 265.337 g/mol	logS: -2.59204	SlogP: 1.66674	Reactive groups: 0

Topological Properties
Globularity: 0.031995	Sterimol/B1: 1.969	Sterimol/B2: 2.86006	Sterimol/B3: 3.52268
Sterimol/B4: 7.1486	Sterimol/L: 14.6293

Surface and Volume Properties
Accessible surface: 487.669	Positive charged surface: 312.81	Negative charged surface: 174.859	Volume: 245.625
Hydrophobic surface: 323.248	Hydrophilic surface: 164.421

Pharmacophoric Properties
Hydrogen bond donors: 2	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.