MMsINC Database Search


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MMsINC code: MMs01013907

Type: Neutral
Formula: C₂₁H₁₉FN₃S+

SMILES:

S(Cc1ccc(F)cc1)c1[nH+]c2ncccc2n1Cc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8583 kcal/mol

Physical Properties
Molecular Weight: 364.468 g/mol	logS: -7.58096	SlogP: 5.17132	Reactive groups: 0

Topological Properties
Globularity: 0.102327	Sterimol/B1: 2.53168	Sterimol/B2: 2.56662	Sterimol/B3: 5.31951
Sterimol/B4: 9.67364	Sterimol/L: 16.2599

Surface and Volume Properties
Accessible surface: 595.127	Positive charged surface: 357.694	Negative charged surface: 237.433	Volume: 352.375
Hydrophobic surface: 494.415	Hydrophilic surface: 100.712

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs01013908
CHEMDIV-ZINC06751045