MMsINC Database Search


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MMsINC code: MMs01053337

Type: Neutral
Formula: C₂₁H₁₈FN₃S

SMILES:

S(Cc1cc(F)ccc1)c1nc2cccnc2n1Cc1ccc(cc1)C

InChI:

InChI=1/C21H18FN3S/c1-15-7-9-16(10-8-15)13-25-20-19(6-3-11-23-20)24-21(25)26-14-17-4-2-5-18(22)12-17/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2889 kcal/mol

Physical Properties
Molecular Weight: 363.46 g/mol	logS: -7.60535	SlogP: 5.75222	Reactive groups: 0

Topological Properties
Globularity: 0.0900787	Sterimol/B1: 2.2328	Sterimol/B2: 2.45937	Sterimol/B3: 4.90985
Sterimol/B4: 11.1046	Sterimol/L: 15.2993

Surface and Volume Properties
Accessible surface: 635.975	Positive charged surface: 378.886	Negative charged surface: 257.089	Volume: 349.125
Hydrophobic surface: 576.793	Hydrophilic surface: 59.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.