MMsINC Database Search


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MMsINC code: MMs01560254

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C21H19N3O3S/c25-21(23-15-18-8-3-4-12-22-18)17-7-5-9-19(14-17)28(26,27)24-13-11-16-6-1-2-10-20(16)24/h1-10,12,14H,11,13,15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0843 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -4.11498	SlogP: 3.02937	Reactive groups: 0

Topological Properties
Globularity: 0.0753925	Sterimol/B1: 2.5147	Sterimol/B2: 4.08394	Sterimol/B3: 4.73644
Sterimol/B4: 8.48528	Sterimol/L: 18.0323

Surface and Volume Properties
Accessible surface: 651.725	Positive charged surface: 377.199	Negative charged surface: 274.525	Volume: 358.375
Hydrophobic surface: 539.806	Hydrophilic surface: 111.919

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.