MMsINC Database Search


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MMsINC code: MMs03036257

Type: Neutral
Formula: C₂₀H₁₉ClN₂S₂

SMILES:

Clc1cc(NC(=S)N(Cc2ccccc2)Cc2sccc2)c(cc1)C

InChI:

InChI=1/C20H19ClN2S2/c1-15-9-10-17(21)12-19(15)22-20(24)23(14-18-8-5-11-25-18)13-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.094 kcal/mol

Physical Properties
Molecular Weight: 386.971 g/mol	logS: -7.01301	SlogP: 6.64192	Reactive groups: 0

Topological Properties
Globularity: 0.192739	Sterimol/B1: 2.05075	Sterimol/B2: 4.7555	Sterimol/B3: 7.69819
Sterimol/B4: 8.49371	Sterimol/L: 14.3612

Surface and Volume Properties
Accessible surface: 619.674	Positive charged surface: 283.697	Negative charged surface: 335.977	Volume: 362.875
Hydrophobic surface: 571.738	Hydrophilic surface: 47.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.