MMsINC Database Search


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MMsINC code: MMs02700883

Type: Neutral
Formula: C₁₆H₁₆ClFN₂S

SMILES:

Clc1cc(C)c(NC(=S)NCCc2ccc(F)cc2)cc1

InChI:

InChI=1/C16H16ClFN2S/c1-11-10-13(17)4-7-15(11)20-16(21)19-9-8-12-2-5-14(18)6-3-12/h2-7,10H,8-9H2,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0425 kcal/mol

Physical Properties
Molecular Weight: 322.835 g/mol	logS: -5.66394	SlogP: 4.31659	Reactive groups: 0

Topological Properties
Globularity: 0.0441863	Sterimol/B1: 1.969	Sterimol/B2: 3.41888	Sterimol/B3: 3.61104
Sterimol/B4: 6.83211	Sterimol/L: 18.2395

Surface and Volume Properties
Accessible surface: 563.159	Positive charged surface: 275.173	Negative charged surface: 287.985	Volume: 296.875
Hydrophobic surface: 483.445	Hydrophilic surface: 79.714

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.