MMsINC Database Search


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MMsINC code: MMs03845928

Type: Neutral
Formula: C₂₄H₂₇N₃O₂S

SMILES:

S=C(Nc1ccc(OCC)cc1)N(Cc1ccccc1OCC)Cc1cccnc1

InChI:

InChI=1/C24H27N3O2S/c1-3-28-22-13-11-21(12-14-22)26-24(30)27(17-19-8-7-15-25-16-19)18-20-9-5-6-10-23(20)29-4-2/h5-16H,3-4,17-18H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.441 kcal/mol

Physical Properties
Molecular Weight: 421.565 g/mol	logS: -5.80862	SlogP: 5.811	Reactive groups: 0

Topological Properties
Globularity: 0.0854587	Sterimol/B1: 3.56005	Sterimol/B2: 4.69874	Sterimol/B3: 6.07427
Sterimol/B4: 8.18488	Sterimol/L: 18.7093

Surface and Volume Properties
Accessible surface: 709.155	Positive charged surface: 460.234	Negative charged surface: 248.922	Volume: 418.25
Hydrophobic surface: 590.12	Hydrophilic surface: 119.035

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.