MMsINC Database Search


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MMsINC code: MMs01487007

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)N(CC(=O)Nc1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.979 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -4.46335	SlogP: 2.73622	Reactive groups: 0

Topological Properties
Globularity: 0.0619458	Sterimol/B1: 3.20475	Sterimol/B2: 3.46908	Sterimol/B3: 4.7911
Sterimol/B4: 7.8855	Sterimol/L: 17.4504

Surface and Volume Properties
Accessible surface: 696.601	Positive charged surface: 441.921	Negative charged surface: 254.681	Volume: 396.625
Hydrophobic surface: 542.321	Hydrophilic surface: 154.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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.