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MMsINC code: MMs00451813

Type: Ionized
Formula: C₁₄H₁₉N₂O₃S-

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)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5249 kcal/mol

Physical Properties
Molecular Weight: 295.383 g/mol	logS: -2.88364	SlogP: 0.39987	Reactive groups: 1

Topological Properties
Globularity: 0.0375668	Sterimol/B1: 2.39488	Sterimol/B2: 3.16901	Sterimol/B3: 3.20188
Sterimol/B4: 9.07825	Sterimol/L: 15.8005

Surface and Volume Properties
Accessible surface: 575.586	Positive charged surface: 327.42	Negative charged surface: 248.167	Volume: 284.5
Hydrophobic surface: 396.295	Hydrophilic surface: 179.291

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:

MMs00451812
AURORAFEINCHEMIE-ZINC02155456