MMsINC Database Search


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MMsINC code: MMs03195144

Type: Neutral
Formula: C₁₇H₁₉ClN₄S

SMILES:

Clc1ccc(cc1)CNC(=S)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H19ClN4S/c18-15-6-4-14(5-7-15)13-20-17(23)22-11-9-21(10-12-22)16-3-1-2-8-19-16/h1-8H,9-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.954 kcal/mol

Physical Properties
Molecular Weight: 346.886 g/mol	logS: -4.37782	SlogP: 3.1981	Reactive groups: 0

Topological Properties
Globularity: 0.0616589	Sterimol/B1: 3.02387	Sterimol/B2: 3.25096	Sterimol/B3: 4.10013
Sterimol/B4: 7.69169	Sterimol/L: 18.1551

Surface and Volume Properties
Accessible surface: 600.707	Positive charged surface: 357.209	Negative charged surface: 243.498	Volume: 325.5
Hydrophobic surface: 511.707	Hydrophilic surface: 89

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.