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MMsINC code: MMs01453992

Type: Neutral
Formula: C₁₇H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)\C=C\c1ccc(F)cc1

InChI:

InChI=1/C17H17FN2O3S/c18-15-6-1-13(2-7-15)5-10-17(21)20-12-11-14-3-8-16(9-4-14)24(19,22)23/h1-10H,11-12H2,(H,20,21)(H2,19,22,23)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2999 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -4.38779	SlogP: 1.84517	Reactive groups: 0

Topological Properties
Globularity: 0.0247043	Sterimol/B1: 2.41997	Sterimol/B2: 3.55926	Sterimol/B3: 4.26202
Sterimol/B4: 4.81611	Sterimol/L: 21.4946

Surface and Volume Properties
Accessible surface: 611.158	Positive charged surface: 308.295	Negative charged surface: 302.863	Volume: 307.625
Hydrophobic surface: 426.109	Hydrophilic surface: 185.049

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

MMs01453993
ENAMINE-ZINC03456029