MMsINC Database Search


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MMsINC code: MMs00779531

Type: Neutral
Formula: C₁₂H₁₇Cl₂N₄S+

SMILES:

Clc1cc(Cl)ccc1NC(=S)NN1CC[NH+](CC1)C

InChI:

InChI=1/C12H16Cl2N4S/c1-17-4-6-18(7-5-17)16-12(19)15-11-3-2-9(13)8-10(11)14/h2-3,8H,4-7H2,1H3,(H2,15,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3297 kcal/mol

Physical Properties
Molecular Weight: 320.268 g/mol	logS: -3.72705	SlogP: 1.0251	Reactive groups: 0

Topological Properties
Globularity: 0.0767652	Sterimol/B1: 2.96072	Sterimol/B2: 3.59286	Sterimol/B3: 3.59408
Sterimol/B4: 7.48454	Sterimol/L: 15.2966

Surface and Volume Properties
Accessible surface: 522.518	Positive charged surface: 302.489	Negative charged surface: 220.029	Volume: 286.875
Hydrophobic surface: 393.391	Hydrophilic surface: 129.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs00779532
CHEMBRIDGE-ZINC04714851