MMsINC Database Search


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MMsINC code: MMs00209152

Type: Neutral
Formula: C₂₃H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O4S/c1-3-30-21-8-6-20(7-9-21)26(31(28,29)22-10-4-18(2)5-11-22)17-23(27)25-16-19-12-14-24-15-13-19/h4-15H,3,16-17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.749 kcal/mol

Physical Properties
Molecular Weight: 439.536 g/mol	logS: -4.65614	SlogP: 3.56682	Reactive groups: 0

Topological Properties
Globularity: 0.080795	Sterimol/B1: 2.21612	Sterimol/B2: 3.5449	Sterimol/B3: 4.76671
Sterimol/B4: 13.9347	Sterimol/L: 16.81

Surface and Volume Properties
Accessible surface: 743.24	Positive charged surface: 487.102	Negative charged surface: 256.138	Volume: 414.375
Hydrophobic surface: 607.206	Hydrophilic surface: 136.034

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.