MMsINC Database Search


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MMsINC code: MMs00022736

Type: Neutral
Formula: C₇H₇Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1NC(=S)NN

InChI:

InChI=1/C7H7Cl2N3S/c8-4-1-2-6(5(9)3-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7013 kcal/mol

Physical Properties
Molecular Weight: 236.126 g/mol	logS: -4.01776	SlogP: 2.1535	Reactive groups: 0

Topological Properties
Globularity: 0.0454337	Sterimol/B1: 2.23807	Sterimol/B2: 2.94548	Sterimol/B3: 4.0776
Sterimol/B4: 6.09352	Sterimol/L: 12.9087

Surface and Volume Properties
Accessible surface: 398.108	Positive charged surface: 150.295	Negative charged surface: 247.813	Volume: 186
Hydrophobic surface: 233.082	Hydrophilic surface: 165.026

Pharmacophoric Properties
Hydrogen bond donors: 3	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.