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MMsINC code: MMs01376729

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C18H17N3O4S/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-18(23)15-11-17(22)21-16-4-2-1-3-14(15)16/h1-8,11H,9-10H2,(H,20,23)(H,21,22)(H2,19,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.481 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -4.45333	SlogP: 1.02837	Reactive groups: 0

Topological Properties
Globularity: 0.0283423	Sterimol/B1: 2.55883	Sterimol/B2: 3.58041	Sterimol/B3: 3.66069
Sterimol/B4: 7.89587	Sterimol/L: 19.7562

Surface and Volume Properties
Accessible surface: 613.665	Positive charged surface: 324.764	Negative charged surface: 288.901	Volume: 323.375
Hydrophobic surface: 373.738	Hydrophilic surface: 239.927

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01376730
ENAMINE-ZINC03331070