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MMsINC code: MMs01418779

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S

SMILES:

S(C(C(=O)N)C)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(2)11(13)16/h4-7H,3H2,1-2H3,(H2,13,16)(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9597 kcal/mol

Physical Properties
Molecular Weight: 265.337 g/mol	logS: -4.41108	SlogP: 1.9275	Reactive groups: 0

Topological Properties
Globularity: 0.0248742	Sterimol/B1: 2.73905	Sterimol/B2: 3.52348	Sterimol/B3: 3.66893
Sterimol/B4: 4.2981	Sterimol/L: 17.3297

Surface and Volume Properties
Accessible surface: 500.861	Positive charged surface: 315.488	Negative charged surface: 185.373	Volume: 244.25
Hydrophobic surface: 270.682	Hydrophilic surface: 230.179

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