MMsINC Database Search


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MMsINC code: MMs00212462

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1ccc(NCc2nnc(SCC(=O)N)n2Cc2ccccc2)cc1

InChI:

InChI=1/C18H18ClN5OS/c19-14-6-8-15(9-7-14)21-10-17-22-23-18(26-12-16(20)25)24(17)11-13-4-2-1-3-5-13/h1-9,21H,10-12H2,(H2,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5772 kcal/mol

Physical Properties
Molecular Weight: 387.895 g/mol	logS: -5.67746	SlogP: 3.7021	Reactive groups: 0

Topological Properties
Globularity: 0.0512843	Sterimol/B1: 2.48599	Sterimol/B2: 3.17021	Sterimol/B3: 3.76049
Sterimol/B4: 9.08755	Sterimol/L: 19.3986

Surface and Volume Properties
Accessible surface: 642.573	Positive charged surface: 330.452	Negative charged surface: 312.121	Volume: 349.375
Hydrophobic surface: 441.529	Hydrophilic surface: 201.044

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.