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MMsINC code: MMs01443653

Type: Ionized
Formula: C₁₉H₂₄N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CNCCc1ccc(OC)cc1

InChI:

InChI=1/C19H25N3O4S/c1-26-17-6-2-15(3-7-17)10-12-21-14-19(23)22-13-11-16-4-8-18(9-5-16)27(20,24)25/h2-9,21H,10-14H2,1H3,(H3,20,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5011 kcal/mol

Physical Properties
Molecular Weight: 390.484 g/mol	logS: -3.49017	SlogP: 1.15774	Reactive groups: 0

Topological Properties
Globularity: 0.0250111	Sterimol/B1: 2.39763	Sterimol/B2: 2.51889	Sterimol/B3: 4.30409
Sterimol/B4: 6.85098	Sterimol/L: 23.6265

Surface and Volume Properties
Accessible surface: 711.622	Positive charged surface: 438.318	Negative charged surface: 273.304	Volume: 370.875
Hydrophobic surface: 534.183	Hydrophilic surface: 177.439

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

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Parent related molecule:

MMs01443652
ENAMINE-ZINC03440357