MMsINC Database Search


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MMsINC code: MMs00728628

Type: Neutral
Formula: C₁₃H₇ClN₄S₂

SMILES:

Clc1ccccc1-c1n2N=C(Sc2nn1)c1sccc1

InChI:

InChI=1/C13H7ClN4S2/c14-9-5-2-1-4-8(9)11-15-16-13-18(11)17-12(20-13)10-6-3-7-19-10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0375 kcal/mol

Physical Properties
Molecular Weight: 318.812 g/mol	logS: -6.64218	SlogP: 3.9756	Reactive groups: 0

Topological Properties
Globularity: 2.36746e-06	Sterimol/B1: 2.19097	Sterimol/B2: 2.20207	Sterimol/B3: 2.49996
Sterimol/B4: 7.30214	Sterimol/L: 15.3659

Surface and Volume Properties
Accessible surface: 499.355	Positive charged surface: 176.094	Negative charged surface: 323.261	Volume: 260.375
Hydrophobic surface: 429.999	Hydrophilic surface: 69.356

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.