MMsINC Database Search


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MMsINC code: MMs00313600

Type: Neutral
Formula: C₂₀H₂₂ClN₅OS

SMILES:

Clc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3CC)n2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0304 kcal/mol

Physical Properties
Molecular Weight: 415.949 g/mol	logS: -6.30312	SlogP: 4.99937	Reactive groups: 0

Topological Properties
Globularity: 0.0290059	Sterimol/B1: 2.50082	Sterimol/B2: 2.54806	Sterimol/B3: 4.85454
Sterimol/B4: 7.31232	Sterimol/L: 23.4811

Surface and Volume Properties
Accessible surface: 716.186	Positive charged surface: 403.914	Negative charged surface: 312.271	Volume: 384.625
Hydrophobic surface: 564.897	Hydrophilic surface: 151.289

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.