MMsINC Database Search


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MMsINC code: MMs02817199

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₆S₂

SMILES:

Clc1ccc(cc1)-c1nc(n(C)c1SSc1n(C)c(nc1-c1ccc(Cl)cc1)N)N

InChI:

InChI=1/C20H18Cl2N6S2/c1-27-17(15(25-19(27)23)11-3-7-13(21)8-4-11)29-30-18-16(26-20(24)28(18)2)12-5-9-14(22)10-6-12/h3-10H,1-2H3,(H2,23,25)(H2,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9045 kcal/mol

Physical Properties
Molecular Weight: 477.444 g/mol	logS: -9.8571	SlogP: 6.4766	Reactive groups: 1

Topological Properties
Globularity: 0.167626	Sterimol/B1: 2.17931	Sterimol/B2: 3.82827	Sterimol/B3: 4.78372
Sterimol/B4: 9.72801	Sterimol/L: 16.1698

Surface and Volume Properties
Accessible surface: 634.117	Positive charged surface: 331.364	Negative charged surface: 302.754	Volume: 409
Hydrophobic surface: 498.965	Hydrophilic surface: 135.152

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.