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MMsINC code: MMs01801279

Type: Tautomer
Formula: C₁₂H₁₂Cl₂N₄S

SMILES:

Clc1cc(Cl)ccc1NC(=S)NCCc1nc[nH]c1

InChI:

InChI=1/C12H12Cl2N4S/c13-8-1-2-11(10(14)5-8)18-12(19)16-4-3-9-6-15-7-17-9/h1-2,5-7H,3-4H2,(H,15,17)(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5691 kcal/mol

Physical Properties
Molecular Weight: 315.228 g/mol	logS: -4.69992	SlogP: 3.24557	Reactive groups: 0

Topological Properties
Globularity: 0.0252715	Sterimol/B1: 2.53554	Sterimol/B2: 2.97561	Sterimol/B3: 3.33018
Sterimol/B4: 6.42465	Sterimol/L: 17.4707

Surface and Volume Properties
Accessible surface: 532.974	Positive charged surface: 277.896	Negative charged surface: 255.078	Volume: 267.125
Hydrophobic surface: 386.58	Hydrophilic surface: 146.394

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01801278
IBS-ZINC02202840