MMsINC Database Search


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MMsINC code: MMs02002431

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1nccn1-c1ccc(OCC)cc1

InChI:

InChI=1/C20H21N3O3S/c1-3-26-18-10-6-16(7-11-18)23-13-12-21-20(23)27-14-19(24)22-15-4-8-17(25-2)9-5-15/h4-13H,3,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.33 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.75451	SlogP: 4.0104	Reactive groups: 0

Topological Properties
Globularity: 0.0227609	Sterimol/B1: 2.31913	Sterimol/B2: 3.05852	Sterimol/B3: 3.49293
Sterimol/B4: 11.3045	Sterimol/L: 20.2956

Surface and Volume Properties
Accessible surface: 694.492	Positive charged surface: 467.823	Negative charged surface: 226.669	Volume: 362.125
Hydrophobic surface: 556.384	Hydrophilic surface: 138.108

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.