MMsINC Database Search


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MMsINC code: MMs02023480

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H19N3O4S/c1-12-17(15-4-2-3-5-16(15)22-12)18(23)19(24)21-11-10-13-6-8-14(9-7-13)27(20,25)26/h2-9,22H,10-11H2,1H3,(H,21,24)(H2,20,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5859 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -4.52163	SlogP: 1.66529	Reactive groups: 0

Topological Properties
Globularity: 0.0411623	Sterimol/B1: 2.16946	Sterimol/B2: 3.63869	Sterimol/B3: 4.39278
Sterimol/B4: 8.38416	Sterimol/L: 19.9412

Surface and Volume Properties
Accessible surface: 657.603	Positive charged surface: 354.139	Negative charged surface: 299.183	Volume: 344
Hydrophobic surface: 426.227	Hydrophilic surface: 231.376

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

MMs02023481
IFLAB-ZINC04163581