MMsINC Database Search


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MMsINC code: MMs02924022

Type: Neutral
Formula: C₁₃H₁₉FN₂OS

SMILES:

S=C(NCCc1ccc(F)cc1)NCCCOC

InChI:

InChI=1/C13H19FN2OS/c1-17-10-2-8-15-13(18)16-9-7-11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5628 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -3.28973	SlogP: 1.86877	Reactive groups: 1

Topological Properties
Globularity: 0.0327143	Sterimol/B1: 3.40995	Sterimol/B2: 3.62128	Sterimol/B3: 3.62329
Sterimol/B4: 3.95465	Sterimol/L: 19.714

Surface and Volume Properties
Accessible surface: 552.635	Positive charged surface: 370.078	Negative charged surface: 182.557	Volume: 264.25
Hydrophobic surface: 444.738	Hydrophilic surface: 107.897

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.