MMsINC Database Search


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MMsINC code: MMs00748847

Type: Neutral
Formula: C₁₁H₁₅FN₂S

SMILES:

S=C(Nc1ccccc1F)NCCCC

InChI:

InChI=1/C11H15FN2S/c1-2-3-8-13-11(15)14-10-7-5-4-6-9(10)12/h4-7H,2-3,8H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7372 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -3.98401	SlogP: 2.9122	Reactive groups: 0

Topological Properties
Globularity: 0.0262042	Sterimol/B1: 2.73491	Sterimol/B2: 3.01289	Sterimol/B3: 3.89653
Sterimol/B4: 4.02173	Sterimol/L: 15.9628

Surface and Volume Properties
Accessible surface: 460.166	Positive charged surface: 285.529	Negative charged surface: 174.637	Volume: 218.375
Hydrophobic surface: 347.189	Hydrophilic surface: 112.977

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.