MMsINC Database Search


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MMsINC code: MMs00406485

Type: Neutral
Formula: C₁₃H₇ClN₄S₂

SMILES:

Clc1ccccc1C=1Sc2n(N=1)c(nn2)-c1sccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9106 kcal/mol

Physical Properties
Molecular Weight: 318.812 g/mol	logS: -6.45806	SlogP: 3.9756	Reactive groups: 0

Topological Properties
Globularity: 0.00182461	Sterimol/B1: 2.25117	Sterimol/B2: 2.64541	Sterimol/B3: 4.92279
Sterimol/B4: 4.93824	Sterimol/L: 15.0537

Surface and Volume Properties
Accessible surface: 484.243	Positive charged surface: 192.499	Negative charged surface: 291.745	Volume: 259.75
Hydrophobic surface: 407.998	Hydrophilic surface: 76.245

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.