MMsINC Database Search


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MMsINC code: MMs01252357

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

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

InChI:

InChI=1/C21H27N3O4S/c1-6-24(16(3)20(25)22-18-11-7-15(2)8-12-18)21(26)17-9-13-19(14-10-17)29(27,28)23(4)5/h7-14,16H,6H2,1-5H3,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.774 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -4.46335	SlogP: 2.73462	Reactive groups: 0

Topological Properties
Globularity: 0.102285	Sterimol/B1: 2.29145	Sterimol/B2: 4.06788	Sterimol/B3: 4.4099
Sterimol/B4: 9.98623	Sterimol/L: 19.0043

Surface and Volume Properties
Accessible surface: 697.468	Positive charged surface: 438.133	Negative charged surface: 259.336	Volume: 394.125
Hydrophobic surface: 551.633	Hydrophilic surface: 145.835

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.