MMsINC Database Search


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MMsINC code: MMs02960229

Type: Neutral
Formula: C₁₈H₂₆ClN₃OS

SMILES:

Clc1ccc(NC(=S)N(C(C)C)C2CCN(CC2)C(=O)C)cc1C

InChI:

InChI=1/C18H26ClN3OS/c1-12(2)22(16-7-9-21(10-8-16)14(4)23)18(24)20-15-5-6-17(19)13(3)11-15/h5-6,11-12,16H,7-10H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.171 kcal/mol

Physical Properties
Molecular Weight: 367.945 g/mol	logS: -4.95128	SlogP: 4.06652	Reactive groups: 0

Topological Properties
Globularity: 0.156447	Sterimol/B1: 2.61872	Sterimol/B2: 2.78405	Sterimol/B3: 4.87552
Sterimol/B4: 8.837	Sterimol/L: 15.6337

Surface and Volume Properties
Accessible surface: 611.346	Positive charged surface: 357.634	Negative charged surface: 253.712	Volume: 351.875
Hydrophobic surface: 502.047	Hydrophilic surface: 109.299

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

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Ions/Tautomers related molecules: no related molecules available.