MMsINC Database Search


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MMsINC code: MMs00215300

Type: Neutral
Formula: C₂₀H₂₂ClN₅OS

SMILES:

Clc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2CC)cc1

InChI:

InChI=1/C20H22ClN5OS/c1-2-26-18(13-22-17-10-8-16(21)9-11-17)24-25-20(26)28-14-19(27)23-12-15-6-4-3-5-7-15/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)=58.6101 kcal/mol

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

Topological Properties
Globularity: 0.0317824	Sterimol/B1: 2.25201	Sterimol/B2: 3.23073	Sterimol/B3: 3.99537
Sterimol/B4: 7.71368	Sterimol/L: 23.9483

Surface and Volume Properties
Accessible surface: 723.574	Positive charged surface: 397.679	Negative charged surface: 325.895	Volume: 386.5
Hydrophobic surface: 559.019	Hydrophilic surface: 164.555

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.