MMsINC Database Search


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MMsINC code: MMs00215288

Type: Neutral
Formula: C₂₀H₂₂ClN₅OS

SMILES:

Clc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1

InChI:

InChI=1/C20H22ClN5OS/c1-13-5-4-6-17(14(13)2)23-19(27)12-28-20-25-24-18(26(20)3)11-22-16-9-7-15(21)8-10-16/h4-10,22H,11-12H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1144 kcal/mol

Physical Properties
Molecular Weight: 415.949 g/mol	logS: -6.26182	SlogP: 5.05384	Reactive groups: 0

Topological Properties
Globularity: 0.0261908	Sterimol/B1: 3.22307	Sterimol/B2: 3.93548	Sterimol/B3: 4.27492
Sterimol/B4: 5.56347	Sterimol/L: 24.4736

Surface and Volume Properties
Accessible surface: 707.4	Positive charged surface: 397.438	Negative charged surface: 309.962	Volume: 384.75
Hydrophobic surface: 580.35	Hydrophilic surface: 127.05

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.