MMsINC Database Search


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MMsINC code: MMs00187560

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)NCc1cccnc1)C

InChI:

InChI=1/C21H21N3O3S/c1-28(26,27)24(16-17-6-3-2-4-7-17)20-11-9-19(10-12-20)21(25)23-15-18-8-5-13-22-14-18/h2-14H,15-16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.873 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -3.72223	SlogP: 3.5106	Reactive groups: 0

Topological Properties
Globularity: 0.0843396	Sterimol/B1: 3.11958	Sterimol/B2: 3.7149	Sterimol/B3: 4.78346
Sterimol/B4: 7.39908	Sterimol/L: 18.4213

Surface and Volume Properties
Accessible surface: 649.854	Positive charged surface: 380.359	Negative charged surface: 269.495	Volume: 368.625
Hydrophobic surface: 516.166	Hydrophilic surface: 133.688

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.