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MMsINC code: MMs01443652

Type: Neutral
Formula: C₁₉H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N)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,(H,22,23)(H2,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8212 kcal/mol

Physical Properties
Molecular Weight: 391.492 g/mol	logS: -3.46578	SlogP: 0.83354	Reactive groups: 0

Topological Properties
Globularity: 0.0201866	Sterimol/B1: 2.73936	Sterimol/B2: 2.80523	Sterimol/B3: 4.36639
Sterimol/B4: 4.9949	Sterimol/L: 25.3741

Surface and Volume Properties
Accessible surface: 716.909	Positive charged surface: 468.033	Negative charged surface: 248.875	Volume: 366
Hydrophobic surface: 507.089	Hydrophilic surface: 209.82

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01443653
ENAMINE-ZINC03440357