MMsINC Database Search


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MMsINC code: MMs00897693

Type: Neutral
Formula: C₁₆H₁₇FN₂OS

SMILES:

S(Cc1ccccc1F)CCC(=O)NCc1cccnc1

InChI:

InChI=1/C16H17FN2OS/c17-15-6-2-1-5-14(15)12-21-9-7-16(20)19-11-13-4-3-8-18-10-13/h1-6,8,10H,7,9,11-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6935 kcal/mol

Physical Properties
Molecular Weight: 304.389 g/mol	logS: -3.20955	SlogP: 3.6932	Reactive groups: 0

Topological Properties
Globularity: 0.0394674	Sterimol/B1: 2.46368	Sterimol/B2: 3.02187	Sterimol/B3: 4.1035
Sterimol/B4: 5.22338	Sterimol/L: 19.7253

Surface and Volume Properties
Accessible surface: 581.896	Positive charged surface: 372.14	Negative charged surface: 209.757	Volume: 289.75
Hydrophobic surface: 479.664	Hydrophilic surface: 102.232

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.