MMsINC Database Search


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MMsINC code: MMs00237122

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1cc(N(C(=O)c2sc(cc2)C)CC(=O)NC2CCCC2)ccc1

InChI:

InChI=1/C19H21ClN2O2S/c1-13-9-10-17(25-13)19(24)22(16-8-4-5-14(20)11-16)12-18(23)21-15-6-2-3-7-15/h4-5,8-11,15H,2-3,6-7,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.326 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -5.23172	SlogP: 4.41552	Reactive groups: 0

Topological Properties
Globularity: 0.0841784	Sterimol/B1: 2.70444	Sterimol/B2: 3.11425	Sterimol/B3: 4.32423
Sterimol/B4: 9.31991	Sterimol/L: 14.8013

Surface and Volume Properties
Accessible surface: 600.188	Positive charged surface: 339.01	Negative charged surface: 261.178	Volume: 345.75
Hydrophobic surface: 539.915	Hydrophilic surface: 60.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.