MMsINC Database Search


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MMsINC code: MMs01984514

Type: Neutral
Formula: C₁₆H₁₄ClFN₂S

SMILES:

Clc1cc(F)c(NC(=S)N2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C16H14ClFN2S/c17-13-5-6-15(14(18)9-13)19-16(21)20-8-7-11-3-1-2-4-12(11)10-20/h1-6,9H,7-8,10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1969 kcal/mol

Physical Properties
Molecular Weight: 320.819 g/mol	logS: -5.75682	SlogP: 4.50057	Reactive groups: 0

Topological Properties
Globularity: 0.116116	Sterimol/B1: 3.47378	Sterimol/B2: 3.87319	Sterimol/B3: 4.06465
Sterimol/B4: 7.13415	Sterimol/L: 14.9291

Surface and Volume Properties
Accessible surface: 522.082	Positive charged surface: 239.936	Negative charged surface: 282.146	Volume: 285.75
Hydrophobic surface: 443.405	Hydrophilic surface: 78.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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.