MMsINC Database Search


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MMsINC code: MMs00219219

Type: Neutral
Formula: C₂₀H₂₂ClN₅OS

SMILES:

Clc1cc(NCc2nnc(SCC(=O)NCc3ccccc3)n2CC)ccc1

InChI:

InChI=1/C20H22ClN5OS/c1-2-26-18(13-22-17-10-6-9-16(21)11-17)24-25-20(26)28-14-19(27)23-12-15-7-4-3-5-8-15/h3-11,22H,2,12-14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6685 kcal/mol

Physical Properties
Molecular Weight: 415.949 g/mol	logS: -5.89868	SlogP: 4.7712	Reactive groups: 0

Topological Properties
Globularity: 0.0327636	Sterimol/B1: 2.24537	Sterimol/B2: 3.18482	Sterimol/B3: 4.30203
Sterimol/B4: 7.6842	Sterimol/L: 22.7371

Surface and Volume Properties
Accessible surface: 726.032	Positive charged surface: 396.399	Negative charged surface: 329.633	Volume: 388.25
Hydrophobic surface: 562.387	Hydrophilic surface: 163.645

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.