MMsINC Database Search


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MMsINC code: MMs01134891

Type: Neutral
Formula: C₂₂H₁₉N₃O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NCc1cccnc1)c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C22H19N3O2S/c1-15-5-2-9-19-20(15)25-22(27-19)28-14-16-6-3-8-18(11-16)21(26)24-13-17-7-4-10-23-12-17/h2-12H,13-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.746 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -6.22229	SlogP: 5.28632	Reactive groups: 0

Topological Properties
Globularity: 0.0382893	Sterimol/B1: 2.15696	Sterimol/B2: 2.79971	Sterimol/B3: 4.88868
Sterimol/B4: 6.22623	Sterimol/L: 22.6579

Surface and Volume Properties
Accessible surface: 690.444	Positive charged surface: 418.675	Negative charged surface: 271.769	Volume: 370.375
Hydrophobic surface: 552.935	Hydrophilic surface: 137.509

Pharmacophoric Properties
Hydrogen bond donors: 1	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.