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MMsINC code: MMs03484502

Type: Neutral
Formula: C₁₄H₁₇Cl₂N₅OS

SMILES:

Clc1cccc(Cl)c1NC=1N(N)C(SC=1N1CCN(CC1)C)=O

InChI:

InChI=1/C14H17Cl2N5OS/c1-19-5-7-20(8-6-19)13-12(21(17)14(22)23-13)18-11-9(15)3-2-4-10(11)16/h2-4,18H,5-8,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.681 kcal/mol

Physical Properties
Molecular Weight: 374.296 g/mol	logS: -4.09685	SlogP: 2.8218	Reactive groups: 0

Topological Properties
Globularity: 0.126462	Sterimol/B1: 2.84516	Sterimol/B2: 3.71244	Sterimol/B3: 5.38034
Sterimol/B4: 7.65717	Sterimol/L: 13.627

Surface and Volume Properties
Accessible surface: 543.315	Positive charged surface: 326.923	Negative charged surface: 216.392	Volume: 313.875
Hydrophobic surface: 391.386	Hydrophilic surface: 151.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs03484503
PUBCHEM-ZINC06002406