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MMsINC code: MMs01784139

Type: Neutral
Formula: C₁₅H₂₂N₂O₅S

SMILES:

S(CCC(NC(=O)NCc1cc(OC)c(OC)cc1)C(O)=O)C

InChI:

InChI=1/C15H22N2O5S/c1-21-12-5-4-10(8-13(12)22-2)9-16-15(20)17-11(14(18)19)6-7-23-3/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0135 kcal/mol

Physical Properties
Molecular Weight: 342.416 g/mol	logS: -2.66248	SlogP: 1.9757	Reactive groups: 1

Topological Properties
Globularity: 0.0533374	Sterimol/B1: 2.97349	Sterimol/B2: 3.09976	Sterimol/B3: 4.30612
Sterimol/B4: 8.28784	Sterimol/L: 16.5496

Surface and Volume Properties
Accessible surface: 642.497	Positive charged surface: 453.361	Negative charged surface: 189.135	Volume: 316.875
Hydrophobic surface: 438.245	Hydrophilic surface: 204.252

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01784140
IBS-ZINC02098013