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MMsINC code: MMs00451812

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(CCC(NC(=O)NCCc1ccccc1)C(O)=O)C

InChI:

InChI=1/C14H20N2O3S/c1-20-10-8-12(13(17)18)16-14(19)15-9-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2271 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.62319	SlogP: 1.73457	Reactive groups: 1

Topological Properties
Globularity: 0.0384414	Sterimol/B1: 2.02049	Sterimol/B2: 3.05628	Sterimol/B3: 3.36358
Sterimol/B4: 9.05498	Sterimol/L: 17.1817

Surface and Volume Properties
Accessible surface: 578.261	Positive charged surface: 351.296	Negative charged surface: 226.965	Volume: 286.875
Hydrophobic surface: 396.268	Hydrophilic surface: 181.993

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

MMs00451813
AURORAFEINCHEMIE-ZINC02155456