MMsINC Database Search


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MMsINC code: MMs01987578

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S

SMILES:

Clc1cc(C)c(NC(=O)CSCC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H19ClN2O2S/c1-12-3-6-15(7-4-12)20-17(22)10-24-11-18(23)21-16-8-5-14(19)9-13(16)2/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.014 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -5.94396	SlogP: 4.26724	Reactive groups: 0

Topological Properties
Globularity: 0.0106304	Sterimol/B1: 2.38843	Sterimol/B2: 3.35846	Sterimol/B3: 3.67002
Sterimol/B4: 5.19885	Sterimol/L: 21.6397

Surface and Volume Properties
Accessible surface: 647.702	Positive charged surface: 358.655	Negative charged surface: 289.048	Volume: 335.125
Hydrophobic surface: 536.906	Hydrophilic surface: 110.796

Pharmacophoric Properties
Hydrogen bond donors: 2	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.