MMsINC Database Search


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MMsINC code: MMs00205383

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1ccc(F)cc1)NC

InChI:

InChI=1/C20H20FN3O2S/c1-22-20(27)24(11-13-3-6-16(21)7-4-13)12-15-9-14-5-8-17(26-2)10-18(14)23-19(15)25/h3-10H,11-12H2,1-2H3,(H,22,27)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7139 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -5.69942	SlogP: 3.4427	Reactive groups: 0

Topological Properties
Globularity: 0.0499968	Sterimol/B1: 2.23305	Sterimol/B2: 3.35157	Sterimol/B3: 4.29965
Sterimol/B4: 9.27922	Sterimol/L: 18.092

Surface and Volume Properties
Accessible surface: 616.593	Positive charged surface: 392.096	Negative charged surface: 224.497	Volume: 354.25
Hydrophobic surface: 490.879	Hydrophilic surface: 125.714

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.