MMsINC Database Search


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MMsINC code: MMs01867719

Type: Neutral
Formula: C₁₈H₁₃ClN₄S

SMILES:

Clc1cc(ccc1)CSc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C18H13ClN4S/c19-14-6-4-5-13(9-14)11-24-18-16-10-22-23(17(16)20-12-21-18)15-7-2-1-3-8-15/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1634 kcal/mol

Physical Properties
Molecular Weight: 352.849 g/mol	logS: -6.88768	SlogP: 5.0276	Reactive groups: 0

Topological Properties
Globularity: 0.0362165	Sterimol/B1: 3.61787	Sterimol/B2: 4.1395	Sterimol/B3: 4.3924
Sterimol/B4: 4.72507	Sterimol/L: 19.2735

Surface and Volume Properties
Accessible surface: 597.594	Positive charged surface: 314.804	Negative charged surface: 276.767	Volume: 317.875
Hydrophobic surface: 503.834	Hydrophilic surface: 93.76

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.