MMsINC Database Search


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MMsINC code: MMs03911905

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(C(C(=O)CC)C)C1=NC(=O)c2c(N1)cccc2

InChI:

InChI=1/C13H14N2O2S/c1-3-11(16)8(2)18-13-14-10-7-5-4-6-9(10)12(17)15-13/h4-8H,3H2,1-2H3,(H,14,15,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7649 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -4.10698	SlogP: 2.7091	Reactive groups: 1

Topological Properties
Globularity: 0.0334187	Sterimol/B1: 2.65127	Sterimol/B2: 3.62066	Sterimol/B3: 4.14458
Sterimol/B4: 4.75402	Sterimol/L: 16.0331

Surface and Volume Properties
Accessible surface: 479.601	Positive charged surface: 273.358	Negative charged surface: 206.243	Volume: 242
Hydrophobic surface: 307.059	Hydrophilic surface: 172.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.