MMsINC Database Search


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MMsINC code: MMs03243429

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1cccnc1)C

InChI:

InChI=1/C20H19N3O3S/c1-27(25,26)23(15-16-8-3-2-4-9-16)19-12-6-5-11-18(19)20(24)22-17-10-7-13-21-14-17/h2-14H,15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.697 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -3.77819	SlogP: 3.5665	Reactive groups: 0

Topological Properties
Globularity: 0.295406	Sterimol/B1: 2.40325	Sterimol/B2: 2.96836	Sterimol/B3: 6.87271
Sterimol/B4: 7.69546	Sterimol/L: 13.633

Surface and Volume Properties
Accessible surface: 556.021	Positive charged surface: 352.287	Negative charged surface: 203.734	Volume: 351.875
Hydrophobic surface: 483.008	Hydrophilic surface: 73.013

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.