MMsINC Database Search


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MMsINC code: MMs00398233

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CNCc1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H27N3O4S/c1-17-3-9-20(10-4-17)29(26,27)24-13-11-23(12-14-24)21(25)16-22-15-18-5-7-19(28-2)8-6-18/h3-10,22H,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.789 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -3.573	SlogP: 1.89272	Reactive groups: 0

Topological Properties
Globularity: 0.0475005	Sterimol/B1: 2.11443	Sterimol/B2: 3.56281	Sterimol/B3: 4.19847
Sterimol/B4: 7.83598	Sterimol/L: 22.3376

Surface and Volume Properties
Accessible surface: 713.998	Positive charged surface: 478.256	Negative charged surface: 235.743	Volume: 393.875
Hydrophobic surface: 597.124	Hydrophilic surface: 116.874

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.