MMsINC Database Search


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MMsINC code: MMs01143047

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(=O)C)CC=C

InChI:

InChI=1/C20H21ClN2O2S/c1-3-10-22(14(2)24)13-19(25)23-11-8-18-17(9-12-26-18)20(23)15-4-6-16(21)7-5-15/h3-7,9,12,20H,1,8,10-11,13H2,2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2166 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -4.48792	SlogP: 4.00557	Reactive groups: 0

Topological Properties
Globularity: 0.169602	Sterimol/B1: 2.51031	Sterimol/B2: 4.37239	Sterimol/B3: 5.99
Sterimol/B4: 8.19679	Sterimol/L: 14.067

Surface and Volume Properties
Accessible surface: 634.084	Positive charged surface: 318.669	Negative charged surface: 315.414	Volume: 361.5
Hydrophobic surface: 526.118	Hydrophilic surface: 107.966

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.