MMsINC Database Search


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MMsINC code: MMs02040042

Type: Neutral
Formula: C₂₂H₁₉N₃O₃S

SMILES:

S(=O)(=O)(CC)c1ccccc1C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O3S/c1-2-29(27,28)20-10-6-3-7-17(20)22(26)23-16-13-11-15(12-14-16)21-24-18-8-4-5-9-19(18)25-21/h3-14H,2H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.117 kcal/mol

Physical Properties
Molecular Weight: 405.478 g/mol	logS: -6.92813	SlogP: 4.2758	Reactive groups: 0

Topological Properties
Globularity: 0.0355093	Sterimol/B1: 2.17153	Sterimol/B2: 2.47306	Sterimol/B3: 4.49277
Sterimol/B4: 8.591	Sterimol/L: 20.0565

Surface and Volume Properties
Accessible surface: 661.97	Positive charged surface: 358.531	Negative charged surface: 303.439	Volume: 366
Hydrophobic surface: 540.394	Hydrophilic surface: 121.576

Pharmacophoric Properties
Hydrogen bond donors: 3	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.