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MMsINC code: MMs03484521

Type: Neutral
Formula: C₁₄H₁₇Cl₂N₅OS

SMILES:

Clc1c(NC=2N(N)C(SC=2N2CCN(CC2)C)=O)cccc1Cl

InChI:

InChI=1/C14H17Cl2N5OS/c1-19-5-7-20(8-6-19)13-12(21(17)14(22)23-13)18-10-4-2-3-9(15)11(10)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)=132.031 kcal/mol

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

Topological Properties
Globularity: 0.120475	Sterimol/B1: 3.47471	Sterimol/B2: 4.28617	Sterimol/B3: 5.33899
Sterimol/B4: 7.77774	Sterimol/L: 13.7285

Surface and Volume Properties
Accessible surface: 559.178	Positive charged surface: 327.406	Negative charged surface: 231.772	Volume: 312.625
Hydrophobic surface: 401.813	Hydrophilic surface: 157.365

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

MMs03484522
PUBCHEM-ZINC06002438