MMsINC Database Search


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MMsINC code: MMs02749011

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1ccc(cc1)C(=O)NCc1ccncc1)C

InChI:

InChI=1/C22H23N3O3S/c1-17-5-3-4-6-20(17)16-25(29(2,27)28)21-9-7-19(8-10-21)22(26)24-15-18-11-13-23-14-12-18/h3-14H,15-16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5713 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.19615	SlogP: 3.81902	Reactive groups: 0

Topological Properties
Globularity: 0.0741356	Sterimol/B1: 2.92171	Sterimol/B2: 2.99628	Sterimol/B3: 4.74373
Sterimol/B4: 6.98959	Sterimol/L: 18.3341

Surface and Volume Properties
Accessible surface: 652.399	Positive charged surface: 397.775	Negative charged surface: 254.624	Volume: 385.75
Hydrophobic surface: 525.338	Hydrophilic surface: 127.061

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.