MMsINC Database Search


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MMsINC code: MMs00776556

Type: Neutral
Formula: C₁₂H₁₇FN₂S

SMILES:

S=C(Nc1ccc(F)cc1)NCCC(C)C

InChI:

InChI=1/C12H17FN2S/c1-9(2)7-8-14-12(16)15-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3542 kcal/mol

Physical Properties
Molecular Weight: 240.346 g/mol	logS: -4.49923	SlogP: 3.1582	Reactive groups: 0

Topological Properties
Globularity: 0.0471302	Sterimol/B1: 2.13934	Sterimol/B2: 3.018	Sterimol/B3: 4.30585
Sterimol/B4: 4.49825	Sterimol/L: 16.1922

Surface and Volume Properties
Accessible surface: 484.509	Positive charged surface: 290.767	Negative charged surface: 193.742	Volume: 236.375
Hydrophobic surface: 351.873	Hydrophilic surface: 132.636

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.