MMsINC Database Search


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MMsINC code: MMs03322921

Type: Neutral
Formula: C₁₃H₁₃ClN₆S

SMILES:

Clc1ccc(cc1)-c1nc2SCCn2c1\C=N\N=C(N)N

InChI:

InChI=1/C13H13ClN6S/c14-9-3-1-8(2-4-9)11-10(7-17-19-12(15)16)20-5-6-21-13(20)18-11/h1-4,7H,5-6H2,(H4,15,16,19)/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.332 kcal/mol

Physical Properties
Molecular Weight: 320.808 g/mol	logS: -5.47082	SlogP: 2.1829	Reactive groups: 0

Topological Properties
Globularity: 0.0358884	Sterimol/B1: 2.12797	Sterimol/B2: 3.5657	Sterimol/B3: 5.94874
Sterimol/B4: 6.44095	Sterimol/L: 14.8592

Surface and Volume Properties
Accessible surface: 540.451	Positive charged surface: 304.544	Negative charged surface: 235.907	Volume: 279
Hydrophobic surface: 295.156	Hydrophilic surface: 245.295

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: no related molecules available.