MMsINC Database Search


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MMsINC code: MMs00206586

Type: Neutral
Formula: C₂₃H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccccc1OCC)c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O4S/c1-3-30-22-7-5-4-6-21(22)26(31(28,29)20-10-8-18(2)9-11-20)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)=108.138 kcal/mol

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

Topological Properties
Globularity: 0.125435	Sterimol/B1: 2.34486	Sterimol/B2: 2.4414	Sterimol/B3: 7.04739
Sterimol/B4: 9.65064	Sterimol/L: 17.4547

Surface and Volume Properties
Accessible surface: 716.84	Positive charged surface: 464.621	Negative charged surface: 252.219	Volume: 413.125
Hydrophobic surface: 604.461	Hydrophilic surface: 112.379

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.