MMsINC Database Search


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MMsINC code: MMs00235097

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(CC(=O)NC(C)(C)C)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C14H17N3O2S/c1-14(2,3)17-11(18)8-20-13-15-10-7-5-4-6-9(10)12(19)16-13/h4-7H,8H2,1-3H3,(H,17,18)(H,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8416 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -4.39349	SlogP: 2.0654	Reactive groups: 0

Topological Properties
Globularity: 0.0317478	Sterimol/B1: 2.37512	Sterimol/B2: 4.06337	Sterimol/B3: 4.87411
Sterimol/B4: 5.27442	Sterimol/L: 16.188

Surface and Volume Properties
Accessible surface: 529.351	Positive charged surface: 320.743	Negative charged surface: 208.608	Volume: 274.25
Hydrophobic surface: 326.331	Hydrophilic surface: 203.02

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.