MMsINC Database Search


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MMsINC code: MMs01666187

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)c2[nH]c3c(c2C)C(=O)CCC3)ccc1C

InChI:

InChI=1/C21H27N3O4S/c1-5-24(6-2)29(27,28)18-12-15(11-10-13(18)3)22-21(26)20-14(4)19-16(23-20)8-7-9-17(19)25/h10-12,23H,5-9H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9265 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -3.56532	SlogP: 3.43331	Reactive groups: 0

Topological Properties
Globularity: 0.0734164	Sterimol/B1: 2.56928	Sterimol/B2: 4.29084	Sterimol/B3: 5.79487
Sterimol/B4: 7.03875	Sterimol/L: 16.999

Surface and Volume Properties
Accessible surface: 678.135	Positive charged surface: 436.64	Negative charged surface: 241.494	Volume: 391.375
Hydrophobic surface: 495.498	Hydrophilic surface: 182.637

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.