MMsINC Database Search


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MMsINC code: MMs02180388

Type: Neutral
Formula: C₁₅H₁₁ClN₄S

SMILES:

Clc1ccccc1NC=1NC(=S)N=NC=1c1ccccc1

InChI:

InChI=1/C15H11ClN4S/c16-11-8-4-5-9-12(11)17-14-13(19-20-15(21)18-14)10-6-2-1-3-7-10/h1-9H,(H2,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2799 kcal/mol

Physical Properties
Molecular Weight: 314.8 g/mol	logS: -6.02816	SlogP: 4.4185	Reactive groups: 0

Topological Properties
Globularity: 0.0911211	Sterimol/B1: 2.6415	Sterimol/B2: 2.78262	Sterimol/B3: 4.62292
Sterimol/B4: 9.34123	Sterimol/L: 13.2189

Surface and Volume Properties
Accessible surface: 510.933	Positive charged surface: 200.179	Negative charged surface: 310.753	Volume: 277.75
Hydrophobic surface: 379.88	Hydrophilic surface: 131.053

Pharmacophoric Properties
Hydrogen bond donors: 2	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.