MMsINC Database Search


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MMsINC code: MMs02639261

Type: Neutral
Formula: C₁₈H₁₇FN₂OS

SMILES:

S\1C=C(N(CCO)/C/1=N\c1cc(ccc1)C)c1ccc(F)cc1

InChI:

InChI=1/C18H17FN2OS/c1-13-3-2-4-16(11-13)20-18-21(9-10-22)17(12-23-18)14-5-7-15(19)8-6-14/h2-8,11-12,22H,9-10H2,1H3/b20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.805 kcal/mol

Physical Properties
Molecular Weight: 328.411 g/mol	logS: -4.8491	SlogP: 4.16132	Reactive groups: 0

Topological Properties
Globularity: 0.182043	Sterimol/B1: 2.60044	Sterimol/B2: 2.71263	Sterimol/B3: 5.5249
Sterimol/B4: 7.42243	Sterimol/L: 14.0236

Surface and Volume Properties
Accessible surface: 532.339	Positive charged surface: 293.018	Negative charged surface: 239.322	Volume: 306.125
Hydrophobic surface: 431.607	Hydrophilic surface: 100.732

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.