MMsINC Database Search


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MMsINC code: MMs03644990

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S(CC(=O)NCc1ccccc1)C=1NC(=O)CC(N=1)C

InChI:

InChI=1/C14H17N3O2S/c1-10-7-12(18)17-14(16-10)20-9-13(19)15-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,19)(H,16,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9217 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -3.59147	SlogP: 1.5668	Reactive groups: 0

Topological Properties
Globularity: 0.0463315	Sterimol/B1: 2.15451	Sterimol/B2: 3.62793	Sterimol/B3: 3.72711
Sterimol/B4: 6.99371	Sterimol/L: 17.0622

Surface and Volume Properties
Accessible surface: 555.58	Positive charged surface: 341.703	Negative charged surface: 213.877	Volume: 272.5
Hydrophobic surface: 360.288	Hydrophilic surface: 195.292

Pharmacophoric Properties
Hydrogen bond donors: 2	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.