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MMsINC code: MMs03330285

Type: Ionized
Formula: C₁₃H₁₇N₂O₂S-

SMILES:

S=C(Nc1ccccc1)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C13H18N2O2S/c1-9(2)8-11(12(16)17)15-13(18)14-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8731 kcal/mol

Physical Properties
Molecular Weight: 265.357 g/mol	logS: -4.46054	SlogP: 1.1376	Reactive groups: 0

Topological Properties
Globularity: 0.128065	Sterimol/B1: 2.43992	Sterimol/B2: 2.57374	Sterimol/B3: 5.69311
Sterimol/B4: 6.95944	Sterimol/L: 14.3045

Surface and Volume Properties
Accessible surface: 505.872	Positive charged surface: 273.349	Negative charged surface: 232.523	Volume: 262
Hydrophobic surface: 319.283	Hydrophilic surface: 186.589

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

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Parent related molecule:

MMs03330284
PUBCHEM-ZINC05633015