MMsINC Database Search


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MMsINC code: MMs00407783

Type: Neutral
Formula: C₁₃H₁₀ClN₅S

SMILES:

Clc1ccc(cc1)CSc1nnnn1-c1cccnc1

InChI:

InChI=1/C13H10ClN5S/c14-11-5-3-10(4-6-11)9-20-13-16-17-18-19(13)12-2-1-7-15-8-12/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8783 kcal/mol

Physical Properties
Molecular Weight: 303.777 g/mol	logS: -3.92052	SlogP: 3.2694	Reactive groups: 0

Topological Properties
Globularity: 0.0760643	Sterimol/B1: 3.27532	Sterimol/B2: 3.5173	Sterimol/B3: 4.08377
Sterimol/B4: 6.50829	Sterimol/L: 15.9634

Surface and Volume Properties
Accessible surface: 512.859	Positive charged surface: 232.863	Negative charged surface: 246.882	Volume: 261.125
Hydrophobic surface: 425.823	Hydrophilic surface: 87.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.