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MMsINC code: MMs03330361

Type: Neutral
Formula: C₁₃H₁₈N₂O₂S

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)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7973 kcal/mol

Physical Properties
Molecular Weight: 266.365 g/mol	logS: -4.20009	SlogP: 2.4723	Reactive groups: 0

Topological Properties
Globularity: 0.112543	Sterimol/B1: 2.57108	Sterimol/B2: 2.80434	Sterimol/B3: 4.74753
Sterimol/B4: 6.97035	Sterimol/L: 14.7419

Surface and Volume Properties
Accessible surface: 500.629	Positive charged surface: 294.468	Negative charged surface: 206.16	Volume: 257.75
Hydrophobic surface: 308.375	Hydrophilic surface: 192.254

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03330362
PUBCHEM-ZINC05633118