MMsINC Database Search


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MMsINC code: MMs00216933

Type: Neutral
Formula: C₂₂H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O4S/c1-17-9-11-19(12-10-17)30(27,28)25(20-7-3-4-8-21(20)29-2)16-22(26)24-15-18-6-5-13-23-14-18/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)=99.9018 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -4.32893	SlogP: 3.17672	Reactive groups: 0

Topological Properties
Globularity: 0.0846223	Sterimol/B1: 2.31421	Sterimol/B2: 3.63521	Sterimol/B3: 5.21472
Sterimol/B4: 10.2237	Sterimol/L: 17.8476

Surface and Volume Properties
Accessible surface: 678.838	Positive charged surface: 439.888	Negative charged surface: 238.951	Volume: 393
Hydrophobic surface: 573.226	Hydrophilic surface: 105.612

Pharmacophoric Properties
Hydrogen bond donors: 1	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.