MMsINC Database Search


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MMsINC code: MMs00406208

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)N1CC(=O)Nc2c1cccc2)C)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C20H23N3O4S/c1-13-9-10-16(11-14(13)2)23(28(4,26)27)15(3)20(25)22-12-19(24)21-17-7-5-6-8-18(17)22/h5-11,15H,12H2,1-4H3,(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.205 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -4.81486	SlogP: 2.44324	Reactive groups: 0

Topological Properties
Globularity: 0.143911	Sterimol/B1: 2.79345	Sterimol/B2: 3.25893	Sterimol/B3: 5.64768
Sterimol/B4: 8.71286	Sterimol/L: 14.9152

Surface and Volume Properties
Accessible surface: 619.208	Positive charged surface: 348.094	Negative charged surface: 271.113	Volume: 363.75
Hydrophobic surface: 462.799	Hydrophilic surface: 156.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.