MMsINC Database Search


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MMsINC code: MMs03200101

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CN(C(=O)C)CC

InChI:

InChI=1/C19H20Cl2N2O2S/c1-3-22(12(2)24)11-18(25)23-8-6-17-15(7-9-26-17)19(23)14-5-4-13(20)10-16(14)21/h4-5,7,9-10,19H,3,6,8,11H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3596 kcal/mol

Physical Properties
Molecular Weight: 411.353 g/mol	logS: -5.05319	SlogP: 4.49287	Reactive groups: 0

Topological Properties
Globularity: 0.122092	Sterimol/B1: 3.75316	Sterimol/B2: 3.92613	Sterimol/B3: 4.84573
Sterimol/B4: 7.58498	Sterimol/L: 14.2497

Surface and Volume Properties
Accessible surface: 609.152	Positive charged surface: 307.817	Negative charged surface: 301.335	Volume: 363.875
Hydrophobic surface: 536.849	Hydrophilic surface: 72.303

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.