MMsINC Database Search


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MMsINC code: MMs02774066

Type: Neutral
Formula: C₁₈H₁₈Cl₃N₃S

SMILES:

Clc1c(NC(=S)N2CCN(CC2)c2cc(Cl)ccc2C)cccc1Cl

InChI:

InChI=1/C18H18Cl3N3S/c1-12-5-6-13(19)11-16(12)23-7-9-24(10-8-23)18(25)22-15-4-2-3-14(20)17(15)21/h2-6,11H,7-10H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.104 kcal/mol

Physical Properties
Molecular Weight: 414.788 g/mol	logS: -7.00971	SlogP: 5.47422	Reactive groups: 0

Topological Properties
Globularity: 0.129015	Sterimol/B1: 2.22724	Sterimol/B2: 4.98607	Sterimol/B3: 5.20405
Sterimol/B4: 7.5217	Sterimol/L: 16.703

Surface and Volume Properties
Accessible surface: 622.929	Positive charged surface: 269.732	Negative charged surface: 353.197	Volume: 357.875
Hydrophobic surface: 542.119	Hydrophilic surface: 80.81

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.