MMsINC Database Search


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MMsINC code: MMs01065609

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CN1C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C20H21N3O4S/c24-19-17-7-4-12-21-18(17)20(25)23(19)13-14-8-10-16(11-9-14)28(26,27)22-15-5-2-1-3-6-15/h4,7-12,15,22H,1-3,5-6,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5364 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -3.90653	SlogP: 2.7552	Reactive groups: 0

Topological Properties
Globularity: 0.0768793	Sterimol/B1: 3.45509	Sterimol/B2: 4.53801	Sterimol/B3: 4.89464
Sterimol/B4: 5.17084	Sterimol/L: 18.683

Surface and Volume Properties
Accessible surface: 634.199	Positive charged surface: 390.802	Negative charged surface: 243.397	Volume: 355.75
Hydrophobic surface: 453.828	Hydrophilic surface: 180.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.