MMsINC Database Search


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MMsINC code: MMs00661139

Type: Neutral
Formula: C₁₆H₁₄ClF₃N₂S

SMILES:

Clc1ccc(cc1)CCNC(=S)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H14ClF3N2S/c17-13-6-4-11(5-7-13)8-9-21-15(23)22-14-3-1-2-12(10-14)16(18,19)20/h1-7,10H,8-9H2,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4154 kcal/mol

Physical Properties
Molecular Weight: 358.815 g/mol	logS: -6.26504	SlogP: 5.19937	Reactive groups: 0

Topological Properties
Globularity: 0.0438817	Sterimol/B1: 3.02163	Sterimol/B2: 3.18159	Sterimol/B3: 3.86588
Sterimol/B4: 5.87804	Sterimol/L: 17.9674

Surface and Volume Properties
Accessible surface: 580.121	Positive charged surface: 242.038	Negative charged surface: 338.083	Volume: 302.375
Hydrophobic surface: 394.975	Hydrophilic surface: 185.146

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.