MMsINC Database Search


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MMsINC code: MMs00202623

Type: Neutral
Formula: C₂₂H₂₁N₅O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)c1nnc(n1Cc1occc1)-c1ccncc1

InChI:

InChI=1/C22H21N5O2S/c1-2-16-5-7-18(8-6-16)24-20(28)15-30-22-26-25-21(17-9-11-23-12-10-17)27(22)14-19-4-3-13-29-19/h3-13H,2,14-15H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.336 kcal/mol

Physical Properties
Molecular Weight: 419.509 g/mol	logS: -7.43309	SlogP: 4.54097	Reactive groups: 0

Topological Properties
Globularity: 0.0301774	Sterimol/B1: 2.46214	Sterimol/B2: 4.65782	Sterimol/B3: 4.79816
Sterimol/B4: 6.25211	Sterimol/L: 21.8399

Surface and Volume Properties
Accessible surface: 709.016	Positive charged surface: 430.459	Negative charged surface: 278.557	Volume: 391.5
Hydrophobic surface: 548.632	Hydrophilic surface: 160.384

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.