MMsINC Database Search


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MMsINC code: MMs00666978

Type: Neutral
Formula: C₁₈H₁₇ClFN₃O₂S

SMILES:

Clc1cc(F)ccc1C(=O)NC(=S)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C18H17ClFN3O2S/c19-14-11-12(20)5-6-13(14)17(24)22-18(26)21-15-3-1-2-4-16(15)23-7-9-25-10-8-23/h1-6,11H,7-10H2,(H2,21,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.539 kcal/mol

Physical Properties
Molecular Weight: 393.87 g/mol	logS: -6.06652	SlogP: 3.4425	Reactive groups: 0

Topological Properties
Globularity: 0.0650399	Sterimol/B1: 2.55861	Sterimol/B2: 3.02032	Sterimol/B3: 4.4211
Sterimol/B4: 8.48638	Sterimol/L: 15.7754

Surface and Volume Properties
Accessible surface: 614.04	Positive charged surface: 351.983	Negative charged surface: 262.057	Volume: 337.75
Hydrophobic surface: 503.305	Hydrophilic surface: 110.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.