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MMsINC code: MMs00453365

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(CCC(NC(=O)Nc1ccc(cc1)C(C)C)C(O)=O)C

InChI:

InChI=1/C15H22N2O3S/c1-10(2)11-4-6-12(7-5-11)16-15(20)17-13(14(18)19)8-9-21-3/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.952 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -4.12204	SlogP: 3.1378	Reactive groups: 0

Topological Properties
Globularity: 0.0455759	Sterimol/B1: 2.36691	Sterimol/B2: 4.55174	Sterimol/B3: 5.05378
Sterimol/B4: 5.9101	Sterimol/L: 17.4785

Surface and Volume Properties
Accessible surface: 594.253	Positive charged surface: 371.42	Negative charged surface: 222.833	Volume: 302.25
Hydrophobic surface: 377.902	Hydrophilic surface: 216.351

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

MMs00453366
AURORAFEINCHEMIE-ZINC02423681