MMsINC Database Search


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MMsINC code: MMs00239806

Type: Neutral
Formula: C₂₄H₂₁N₃O₂S

SMILES:

s1cccc1CNC(=O)c1cccnc1Nc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C24H21N3O2S/c28-24(26-16-21-8-5-15-30-21)22-9-4-14-25-23(22)27-19-10-12-20(13-11-19)29-17-18-6-2-1-3-7-18/h1-15H,16-17H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4755 kcal/mol

Physical Properties
Molecular Weight: 415.517 g/mol	logS: -5.5973	SlogP: 5.9285	Reactive groups: 0

Topological Properties
Globularity: 0.0256763	Sterimol/B1: 3.15409	Sterimol/B2: 3.49035	Sterimol/B3: 3.52182
Sterimol/B4: 6.35852	Sterimol/L: 24.2951

Surface and Volume Properties
Accessible surface: 735.492	Positive charged surface: 412.99	Negative charged surface: 322.502	Volume: 400.5
Hydrophobic surface: 668.523	Hydrophilic surface: 66.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.