MMsINC Database Search


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MMsINC code: MMs01015411

Type: Neutral
Formula: C₂₃H₂₁FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nc2c(n1CC(=O)Nc1ccc(cc1)CC)cncc2

InChI:

InChI=1/C23H21FN4OS/c1-2-16-5-9-19(10-6-16)26-22(29)14-28-21-13-25-12-11-20(21)27-23(28)30-15-17-3-7-18(24)8-4-17/h3-13H,2,14-15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3048 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -7.11204	SlogP: 5.59657	Reactive groups: 0

Topological Properties
Globularity: 0.0861098	Sterimol/B1: 3.13167	Sterimol/B2: 4.39735	Sterimol/B3: 4.89729
Sterimol/B4: 10.6782	Sterimol/L: 16.8055

Surface and Volume Properties
Accessible surface: 716.543	Positive charged surface: 442.346	Negative charged surface: 274.197	Volume: 395.125
Hydrophobic surface: 595.142	Hydrophilic surface: 121.401

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.