MMsINC Database Search


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MMsINC code: MMs01194662

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

s1cccc1C(=O)N(Cc1nccn1Cc1cc(OC)ccc1)CC=C

InChI:

InChI=1/C20H21N3O2S/c1-3-10-23(20(24)18-8-5-12-26-18)15-19-21-9-11-22(19)14-16-6-4-7-17(13-16)25-2/h3-9,11-13H,1,10,14-15H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.716 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -3.64415	SlogP: 4.3627	Reactive groups: 0

Topological Properties
Globularity: 0.0576832	Sterimol/B1: 2.85554	Sterimol/B2: 4.61007	Sterimol/B3: 5.01572
Sterimol/B4: 5.71384	Sterimol/L: 17.8766

Surface and Volume Properties
Accessible surface: 611.854	Positive charged surface: 406.057	Negative charged surface: 205.797	Volume: 352.5
Hydrophobic surface: 505.752	Hydrophilic surface: 106.102

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.