MMsINC Database Search


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MMsINC code: MMs00533606

Type: Neutral
Formula: C₁₀H₁₃FN₂OS

SMILES:

S=C(Nc1ccc(F)cc1)NCCCO

InChI:

InChI=1/C10H13FN2OS/c11-8-2-4-9(5-3-8)13-10(15)12-6-1-7-14/h2-5,14H,1,6-7H2,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3157 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -2.93904	SlogP: 1.4945	Reactive groups: 0

Topological Properties
Globularity: 0.0261533	Sterimol/B1: 2.51714	Sterimol/B2: 2.75531	Sterimol/B3: 2.95105
Sterimol/B4: 5.15986	Sterimol/L: 15.9023

Surface and Volume Properties
Accessible surface: 444.187	Positive charged surface: 271.66	Negative charged surface: 172.528	Volume: 206.25
Hydrophobic surface: 302.415	Hydrophilic surface: 141.772

Pharmacophoric Properties
Hydrogen bond donors: 3	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.