MMsINC Database Search


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MMsINC code: MMs00621592

Type: Neutral
Formula: C₁₄H₁₁ClN₄S₂

SMILES:

Clc1ccc(cc1)-c1nnc(S)n1\N=C\c1sccc1C

InChI:

InChI=1/C14H11ClN4S2/c1-9-6-7-21-12(9)8-16-19-13(17-18-14(19)20)10-2-4-11(15)5-3-10/h2-8H,1H3,(H,18,20)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2294 kcal/mol

Physical Properties
Molecular Weight: 334.855 g/mol	logS: -6.89134	SlogP: 4.13932	Reactive groups: 0

Topological Properties
Globularity: 0.115771	Sterimol/B1: 1.99246	Sterimol/B2: 5.97153	Sterimol/B3: 6.14231
Sterimol/B4: 6.91922	Sterimol/L: 13.3385

Surface and Volume Properties
Accessible surface: 548.694	Positive charged surface: 204.882	Negative charged surface: 343.812	Volume: 285.75
Hydrophobic surface: 431.825	Hydrophilic surface: 116.869

Pharmacophoric Properties
Hydrogen bond donors: 0	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.