MMsINC Database Search


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MMsINC code: MMs01730968

Type: Neutral
Formula: C₁₄H₉ClN₄S₂

SMILES:

Clc1ccc(cc1)C1=Nn2c(SC1)nnc2-c1sccc1

InChI:

InChI=1/C14H9ClN4S2/c15-10-5-3-9(4-6-10)11-8-21-14-17-16-13(19(14)18-11)12-2-1-7-20-12/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8114 kcal/mol

Physical Properties
Molecular Weight: 332.839 g/mol	logS: -6.99781	SlogP: 4.0181	Reactive groups: 0

Topological Properties
Globularity: 0.0169044	Sterimol/B1: 2.78236	Sterimol/B2: 2.89459	Sterimol/B3: 3.39384
Sterimol/B4: 7.47645	Sterimol/L: 14.888

Surface and Volume Properties
Accessible surface: 510.864	Positive charged surface: 194.926	Negative charged surface: 315.938	Volume: 275.125
Hydrophobic surface: 395.804	Hydrophilic surface: 115.06

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.