MMsINC Database Search


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MMsINC code: MMs00209624

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

s1c2nc3cc(OCC)ccc3cc2c(N)c1C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C22H21N3O2S/c1-4-27-15-8-7-14-10-16-19(23)20(28-22(16)25-18(14)11-15)21(26)24-17-9-12(2)5-6-13(17)3/h5-11H,4,23H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.26 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -7.09412	SlogP: 5.29954	Reactive groups: 0

Topological Properties
Globularity: 0.00994759	Sterimol/B1: 2.5216	Sterimol/B2: 3.06733	Sterimol/B3: 4.1021
Sterimol/B4: 5.37174	Sterimol/L: 22.021

Surface and Volume Properties
Accessible surface: 668.533	Positive charged surface: 389.86	Negative charged surface: 267.017	Volume: 369.125
Hydrophobic surface: 538.976	Hydrophilic surface: 129.557

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.