MMsINC Database Search


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MMsINC code: MMs02127091

Type: Neutral
Formula: C₁₅H₁₁FN₂OS

SMILES:

S(Cc1cc(F)ccc1)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C15H11FN2OS/c16-11-5-3-4-10(8-11)9-20-15-17-13-7-2-1-6-12(13)14(19)18-15/h1-8H,9H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.947 kcal/mol

Physical Properties
Molecular Weight: 286.33 g/mol	logS: -5.30217	SlogP: 3.7564	Reactive groups: 0

Topological Properties
Globularity: 0.0543968	Sterimol/B1: 3.53859	Sterimol/B2: 3.65446	Sterimol/B3: 3.82785
Sterimol/B4: 5.68281	Sterimol/L: 16.1736

Surface and Volume Properties
Accessible surface: 498.09	Positive charged surface: 254.197	Negative charged surface: 243.894	Volume: 255.75
Hydrophobic surface: 380.573	Hydrophilic surface: 117.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.