MMsINC Database Search


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MMsINC code: MMs01015429

Type: Neutral
Formula: C₂₁H₁₈FN₃OS

SMILES:

S(Cc1cc(OC)ccc1)c1nc2c(n1Cc1cc(F)ccc1)cncc2

InChI:

InChI=1/C21H18FN3OS/c1-26-18-7-3-5-16(11-18)14-27-21-24-19-8-9-23-12-20(19)25(21)13-15-4-2-6-17(22)10-15/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4122 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -5.94475	SlogP: 5.4524	Reactive groups: 0

Topological Properties
Globularity: 0.0726345	Sterimol/B1: 2.35779	Sterimol/B2: 4.8534	Sterimol/B3: 5.18801
Sterimol/B4: 6.85962	Sterimol/L: 16.2069

Surface and Volume Properties
Accessible surface: 640.276	Positive charged surface: 408.647	Negative charged surface: 231.629	Volume: 355.75
Hydrophobic surface: 559.947	Hydrophilic surface: 80.329

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.