MMsINC Database Search


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MMsINC code: MMs02706369

Type: Neutral
Formula: C₁₂H₁₇N₃OS

SMILES:

S=C(Nc1ncccc1C)NC(=O)CC(C)C

InChI:

InChI=1/C12H17N3OS/c1-8(2)7-10(16)14-12(17)15-11-9(3)5-4-6-13-11/h4-6,8H,7H2,1-3H3,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2391 kcal/mol

Physical Properties
Molecular Weight: 251.354 g/mol	logS: -3.50362	SlogP: 2.24912	Reactive groups: 0

Topological Properties
Globularity: 0.0242099	Sterimol/B1: 1.969	Sterimol/B2: 2.983	Sterimol/B3: 3.05745
Sterimol/B4: 6.76121	Sterimol/L: 15.6294

Surface and Volume Properties
Accessible surface: 484.659	Positive charged surface: 324.948	Negative charged surface: 159.71	Volume: 243.875
Hydrophobic surface: 340.399	Hydrophilic surface: 144.26

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.