MMsINC Database Search


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MMsINC code: MMs00170220

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂S

SMILES:

Clc1cc(C(NC(=O)CCC)c2sccc2)c(O)c2ncccc12

InChI:

InChI=1/C18H17ClN2O2S/c1-2-5-15(22)21-16(14-7-4-9-24-14)12-10-13(19)11-6-3-8-20-17(11)18(12)23/h3-4,6-10,16,23H,2,5H2,1H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2028 kcal/mol

Physical Properties
Molecular Weight: 360.865 g/mol	logS: -4.79081	SlogP: 4.7565	Reactive groups: 0

Topological Properties
Globularity: 0.113059	Sterimol/B1: 2.72037	Sterimol/B2: 3.95057	Sterimol/B3: 4.90107
Sterimol/B4: 8.52228	Sterimol/L: 16.7019

Surface and Volume Properties
Accessible surface: 599.856	Positive charged surface: 333.075	Negative charged surface: 261.573	Volume: 324.625
Hydrophobic surface: 491.985	Hydrophilic surface: 107.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.