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MMsINC code: MMs01784140

Type: Ionized
Formula: C₁₅H₂₁N₂O₅S-

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)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.916 kcal/mol

Physical Properties
Molecular Weight: 341.408 g/mol	logS: -2.92293	SlogP: 0.641	Reactive groups: 1

Topological Properties
Globularity: 0.0867209	Sterimol/B1: 2.97741	Sterimol/B2: 3.03234	Sterimol/B3: 5.20689
Sterimol/B4: 7.39649	Sterimol/L: 16.7242

Surface and Volume Properties
Accessible surface: 626.46	Positive charged surface: 423.098	Negative charged surface: 203.362	Volume: 316.375
Hydrophobic surface: 429.623	Hydrophilic surface: 196.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01784139
IBS-ZINC02098013