MMsINC Database Search


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MMsINC code: MMs00204947

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C22H23N3O3S/c1-17-11-12-20(14-18(17)2)25(29(27,28)21-9-4-3-5-10-21)16-22(26)24-15-19-8-6-7-13-23-19/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)=112.045 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.90539	SlogP: 3.47654	Reactive groups: 0

Topological Properties
Globularity: 0.0578302	Sterimol/B1: 2.0643	Sterimol/B2: 2.9722	Sterimol/B3: 4.4672
Sterimol/B4: 11.3157	Sterimol/L: 17.3372

Surface and Volume Properties
Accessible surface: 683.77	Positive charged surface: 396.3	Negative charged surface: 287.47	Volume: 385
Hydrophobic surface: 577.009	Hydrophilic surface: 106.761

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.