MMsINC Database Search


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MMsINC code: MMs02918219

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C20H25N3O3S/c1-16-6-8-17(9-7-16)21-20(24)22-18-10-12-19(13-11-18)27(25,26)23-14-4-2-3-5-15-23/h6-13H,2-5,14-15H2,1H3,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1214 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -4.59545	SlogP: 4.20372	Reactive groups: 0

Topological Properties
Globularity: 0.0324785	Sterimol/B1: 2.69061	Sterimol/B2: 3.74318	Sterimol/B3: 3.78371
Sterimol/B4: 6.47511	Sterimol/L: 21.0105

Surface and Volume Properties
Accessible surface: 649.727	Positive charged surface: 412.472	Negative charged surface: 237.255	Volume: 362.5
Hydrophobic surface: 542.761	Hydrophilic surface: 106.966

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.