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MMsINC code: MMs01374999

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C16H17N3O4S/c17-24(22,23)14-8-6-13(7-9-14)19-16(21)11-18-15(20)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,20)(H,19,21)(H2,17,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6904 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -3.81552	SlogP: 0.63137	Reactive groups: 0

Topological Properties
Globularity: 0.0293817	Sterimol/B1: 3.21272	Sterimol/B2: 3.75915	Sterimol/B3: 3.83965
Sterimol/B4: 3.87219	Sterimol/L: 20.812

Surface and Volume Properties
Accessible surface: 608.981	Positive charged surface: 348.021	Negative charged surface: 260.961	Volume: 308.375
Hydrophobic surface: 382.653	Hydrophilic surface: 226.328

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

MMs01375000
ENAMINE-ZINC03328399