MMsINC Database Search


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MMsINC code: MMs03954031

Type: Neutral
Formula: C₁₃H₁₄Cl₂N₄S

SMILES:

Clc1cc(NC(=S)NCCCn2ccnc2)ccc1Cl

InChI:

InChI=1/C13H14Cl2N4S/c14-11-3-2-10(8-12(11)15)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3895 kcal/mol

Physical Properties
Molecular Weight: 329.255 g/mol	logS: -4.60775	SlogP: 3.833	Reactive groups: 0

Topological Properties
Globularity: 0.0322673	Sterimol/B1: 2.74496	Sterimol/B2: 2.9091	Sterimol/B3: 3.87389
Sterimol/B4: 5.17342	Sterimol/L: 18.9084

Surface and Volume Properties
Accessible surface: 560.876	Positive charged surface: 307.966	Negative charged surface: 252.91	Volume: 285.75
Hydrophobic surface: 434.022	Hydrophilic surface: 126.854

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.