MMsINC Database Search


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MMsINC code: MMs02316105

Type: Neutral
Formula: C₁₂H₁₃ClN₄S

SMILES:

Clc1ccccc1NC=1NC(=NC(=S)C=1CC)N

InChI:

InChI=1/C12H13ClN4S/c1-2-7-10(16-12(14)17-11(7)18)15-9-6-4-3-5-8(9)13/h3-6H,2H2,1H3,(H4,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6707 kcal/mol

Physical Properties
Molecular Weight: 280.783 g/mol	logS: -5.07911	SlogP: 2.6188	Reactive groups: 0

Topological Properties
Globularity: 0.102377	Sterimol/B1: 2.53658	Sterimol/B2: 3.19648	Sterimol/B3: 4.23657
Sterimol/B4: 8.11053	Sterimol/L: 13.2113

Surface and Volume Properties
Accessible surface: 480.558	Positive charged surface: 235.466	Negative charged surface: 245.091	Volume: 249.375
Hydrophobic surface: 277.731	Hydrophilic surface: 202.827

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.