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MMsINC code: MMs03455525

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S=C(NC1CCCCC1)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H20N2O2S/c18-14(19)12-8-6-11(7-9-12)10-16-15(20)17-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,18,19)(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9087 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -4.02941	SlogP: 2.948	Reactive groups: 1

Topological Properties
Globularity: 0.0532156	Sterimol/B1: 2.79663	Sterimol/B2: 3.56074	Sterimol/B3: 4.30973
Sterimol/B4: 4.70162	Sterimol/L: 18.0193

Surface and Volume Properties
Accessible surface: 541.398	Positive charged surface: 350.518	Negative charged surface: 190.88	Volume: 282.125
Hydrophobic surface: 358.778	Hydrophilic surface: 182.62

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03455526
PUBCHEM-ZINC05944793