MMsINC Database Search


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MMsINC code: MMs01700429

Type: Neutral
Formula: C₁₆H₂₄ClN₃OS

SMILES:

Clc1cc(NC(=S)NCCOC)c(N2CCCCCC2)cc1

InChI:

InChI=1/C16H24ClN3OS/c1-21-11-8-18-16(22)19-14-12-13(17)6-7-15(14)20-9-4-2-3-5-10-20/h6-7,12H,2-5,8-11H2,1H3,(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.115 kcal/mol

Physical Properties
Molecular Weight: 341.907 g/mol	logS: -4.40509	SlogP: 3.6532	Reactive groups: 0

Topological Properties
Globularity: 0.110282	Sterimol/B1: 2.72018	Sterimol/B2: 4.35695	Sterimol/B3: 5.06712
Sterimol/B4: 8.94135	Sterimol/L: 14.1984

Surface and Volume Properties
Accessible surface: 589.576	Positive charged surface: 406.388	Negative charged surface: 183.188	Volume: 327.875
Hydrophobic surface: 507.778	Hydrophilic surface: 81.798

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.