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MMsINC code: MMs01511251

Type: Ionized
Formula: C₁₈H₂₁N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C18H22N2O4S/c1-13-3-6-16(11-14(13)2)24-12-18(21)20-10-9-15-4-7-17(8-5-15)25(19,22)23/h3-8,11H,9-10,12H2,1-2H3,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7607 kcal/mol

Physical Properties
Molecular Weight: 361.442 g/mol	logS: -4.63604	SlogP: 2.01271	Reactive groups: 0

Topological Properties
Globularity: 0.0221717	Sterimol/B1: 3.06339	Sterimol/B2: 3.58861	Sterimol/B3: 3.72112
Sterimol/B4: 5.37106	Sterimol/L: 22.0768

Surface and Volume Properties
Accessible surface: 660.215	Positive charged surface: 359.534	Negative charged surface: 300.681	Volume: 338.875
Hydrophobic surface: 492.824	Hydrophilic surface: 167.391

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

search links for this molecule:

Parent related molecule:

MMs01511250
ENAMINE-ZINC03565726