MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02039800

Type: Neutral
Formula: C₁₉H₁₇FN₄O₂S

SMILES:

S(CCNC(=O)C(=O)Nc1cc(F)ccc1)c1[nH]cc(n1)-c1ccccc1

InChI:

InChI=1/C19H17FN4O2S/c20-14-7-4-8-15(11-14)23-18(26)17(25)21-9-10-27-19-22-12-16(24-19)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,21,25)(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2264 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -6.4714	SlogP: 3.0628	Reactive groups: 0

Topological Properties
Globularity: 0.00886848	Sterimol/B1: 2.49632	Sterimol/B2: 2.53952	Sterimol/B3: 3.08958
Sterimol/B4: 8.79061	Sterimol/L: 20.5499

Surface and Volume Properties
Accessible surface: 662.68	Positive charged surface: 363.047	Negative charged surface: 299.633	Volume: 346.375
Hydrophobic surface: 466.957	Hydrophilic surface: 195.723

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.