MMsINC Database Search


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MMsINC code: MMs03647943

Type: Neutral
Formula: C₂₃H₂₃N₃O₃S

SMILES:

S=C(Nc1ccc(cc1OC)C)N(Cc1cc2OCOc2cc1)Cc1cccnc1

InChI:

InChI=1/C23H23N3O3S/c1-16-5-7-19(21(10-16)27-2)25-23(30)26(14-18-4-3-9-24-12-18)13-17-6-8-20-22(11-17)29-15-28-20/h3-12H,13-15H2,1-2H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.662 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -5.53284	SlogP: 5.05932	Reactive groups: 0

Topological Properties
Globularity: 0.162472	Sterimol/B1: 3.04493	Sterimol/B2: 5.11476	Sterimol/B3: 6.79618
Sterimol/B4: 10.1449	Sterimol/L: 15.4451

Surface and Volume Properties
Accessible surface: 685.56	Positive charged surface: 464.238	Negative charged surface: 221.322	Volume: 398.75
Hydrophobic surface: 559.629	Hydrophilic surface: 125.931

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.