MMsINC Database Search


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MMsINC code: MMs03340666

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S

SMILES:

S(CC(=O)NC)c1[nH]c2cc(OCC)ccc2n1

InChI:

InChI=1/C12H15N3O2S/c1-3-17-8-4-5-9-10(6-8)15-12(14-9)18-7-11(16)13-2/h4-6H,3,7H2,1-2H3,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1619 kcal/mol

Physical Properties
Molecular Weight: 265.337 g/mol	logS: -3.97788	SlogP: 1.7997	Reactive groups: 0

Topological Properties
Globularity: 0.00811126	Sterimol/B1: 2.37573	Sterimol/B2: 2.37633	Sterimol/B3: 3.63942
Sterimol/B4: 4.33775	Sterimol/L: 18.5811

Surface and Volume Properties
Accessible surface: 518.58	Positive charged surface: 360.454	Negative charged surface: 158.126	Volume: 245.5
Hydrophobic surface: 342.339	Hydrophilic surface: 176.241

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.