MMsINC Database Search


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MMsINC code: MMs00096619

Type: Tautomer
Formula: C₁₈H₂₀ClN₃S

SMILES:

Clc1ccc(NC(=S)N2CCN(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C18H20ClN3S/c19-16-6-8-17(9-7-16)20-18(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3638 kcal/mol

Physical Properties
Molecular Weight: 345.898 g/mol	logS: -5.3247	SlogP: 4.121	Reactive groups: 0

Topological Properties
Globularity: 0.122203	Sterimol/B1: 2.86622	Sterimol/B2: 3.8617	Sterimol/B3: 4.0343
Sterimol/B4: 8.34043	Sterimol/L: 14.8972

Surface and Volume Properties
Accessible surface: 593.694	Positive charged surface: 324.514	Negative charged surface: 269.18	Volume: 331.375
Hydrophobic surface: 506.329	Hydrophilic surface: 87.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00096618
ASINEX-ZINC00239066