MMsINC Database Search


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MMsINC code: MMs02783306

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(=O)N)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C19H23N3O4S/c1-13(2)14-6-10-17(11-7-14)22(27(3,25)26)12-18(23)21-16-8-4-15(5-9-16)19(20)24/h4-11,13H,12H2,1-3H3,(H2,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6079 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -5.05135	SlogP: 2.3136	Reactive groups: 0

Topological Properties
Globularity: 0.0731939	Sterimol/B1: 3.62813	Sterimol/B2: 3.65991	Sterimol/B3: 4.25995
Sterimol/B4: 8.86685	Sterimol/L: 17.6535

Surface and Volume Properties
Accessible surface: 656.16	Positive charged surface: 390.509	Negative charged surface: 265.651	Volume: 359.375
Hydrophobic surface: 424.92	Hydrophilic surface: 231.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.