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MMsINC code: MMs02061630

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C18H21N3O4S/c1-12-4-3-5-16(13(12)2)21-18(23)17(22)20-11-10-14-6-8-15(9-7-14)26(19,24)25/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)(H2,19,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8899 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.44991	SlogP: 1.24821	Reactive groups: 0

Topological Properties
Globularity: 0.0212967	Sterimol/B1: 3.09157	Sterimol/B2: 3.53329	Sterimol/B3: 3.7873
Sterimol/B4: 5.67552	Sterimol/L: 21.9003

Surface and Volume Properties
Accessible surface: 646.413	Positive charged surface: 367.475	Negative charged surface: 278.938	Volume: 341
Hydrophobic surface: 424.788	Hydrophilic surface: 221.625

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

MMs02061631
IFLAB-ZINC04583748