MMsINC Database Search


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MMsINC code: MMs00134020

Type: Neutral
Formula: C₁₁H₁₃ClN₄S

SMILES:

Clc1ccccc1NCC1=NNC(=S)N1CC

InChI:

InChI=1/C11H13ClN4S/c1-2-16-10(14-15-11(16)17)7-13-9-6-4-3-5-8(9)12/h3-6,13H,2,7H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7615 kcal/mol

Physical Properties
Molecular Weight: 268.772 g/mol	logS: -3.94687	SlogP: 2.2754	Reactive groups: 0

Topological Properties
Globularity: 0.0318887	Sterimol/B1: 2.06558	Sterimol/B2: 2.53125	Sterimol/B3: 3.4619
Sterimol/B4: 6.76955	Sterimol/L: 14.9576

Surface and Volume Properties
Accessible surface: 478.853	Positive charged surface: 235.121	Negative charged surface: 243.732	Volume: 242.25
Hydrophobic surface: 313.388	Hydrophilic surface: 165.465

Pharmacophoric Properties
Hydrogen bond donors: 2	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.