MMsINC Database Search


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MMsINC code: MMs02713073

Type: Neutral
Formula: C₁₆H₁₇FN₂OS

SMILES:

S=C(Nc1ccc(F)cc1C)Nc1ccc(OCC)cc1

InChI:

InChI=1/C16H17FN2OS/c1-3-20-14-7-5-13(6-8-14)18-16(21)19-15-9-4-12(17)10-11(15)2/h4-10H,3H2,1-2H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.469 kcal/mol

Physical Properties
Molecular Weight: 304.389 g/mol	logS: -5.30173	SlogP: 4.34172	Reactive groups: 0

Topological Properties
Globularity: 0.0280947	Sterimol/B1: 2.23745	Sterimol/B2: 3.59816	Sterimol/B3: 4.24739
Sterimol/B4: 4.5526	Sterimol/L: 17.7993

Surface and Volume Properties
Accessible surface: 549.902	Positive charged surface: 323.733	Negative charged surface: 226.168	Volume: 286.125
Hydrophobic surface: 443.543	Hydrophilic surface: 106.359

Pharmacophoric Properties
Hydrogen bond donors: 2	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.