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MMsINC code: MMs00390153

Type: Ionized
Formula: C₁₃H₁₇N₂O₂S-

SMILES:

S=C(NCc1ccccc1)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C13H18N2O2S/c1-9(2)11(12(16)17)15-13(18)14-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.448 kcal/mol

Physical Properties
Molecular Weight: 265.357 g/mol	logS: -3.57591	SlogP: 0.6916	Reactive groups: 1

Topological Properties
Globularity: 0.0946201	Sterimol/B1: 3.88371	Sterimol/B2: 4.08212	Sterimol/B3: 4.16841
Sterimol/B4: 5.06224	Sterimol/L: 14.8693

Surface and Volume Properties
Accessible surface: 515.944	Positive charged surface: 280.439	Negative charged surface: 235.505	Volume: 263.25
Hydrophobic surface: 326.956	Hydrophilic surface: 188.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00390152
ASINEX-ZINC04866905