MMsINC Database Search


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MMsINC code: MMs02590260

Type: Neutral
Formula: C₁₅H₁₂ClN₅S

SMILES:

Clc1ccc(cc1)CSc1nncn1\N=C\c1ncccc1

InChI:

InChI=1/C15H12ClN5S/c16-13-6-4-12(5-7-13)10-22-15-20-18-11-21(15)19-9-14-3-1-2-8-17-14/h1-9,11H,10H2/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6995 kcal/mol

Physical Properties
Molecular Weight: 329.815 g/mol	logS: -4.90464	SlogP: 3.7674	Reactive groups: 0

Topological Properties
Globularity: 0.0377914	Sterimol/B1: 3.61555	Sterimol/B2: 3.62277	Sterimol/B3: 3.83986
Sterimol/B4: 6.86966	Sterimol/L: 18.1864

Surface and Volume Properties
Accessible surface: 582.769	Positive charged surface: 306.939	Negative charged surface: 275.83	Volume: 294.5
Hydrophobic surface: 452.321	Hydrophilic surface: 130.448

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.