MMsINC Database Search


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MMsINC code: MMs00326624

Type: Neutral
Formula: C₂₀H₂₂ClN₅OS

SMILES:

Clc1ccc(NCc2nnc(SCC(=O)Nc3cc(ccc3)C)n2CC)cc1

InChI:

InChI=1/C20H22ClN5OS/c1-3-26-18(12-22-16-9-7-15(21)8-10-16)24-25-20(26)28-13-19(27)23-17-6-4-5-14(2)11-17/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)=79.977 kcal/mol

Physical Properties
Molecular Weight: 415.949 g/mol	logS: -6.42856	SlogP: 5.13552	Reactive groups: 0

Topological Properties
Globularity: 0.0242268	Sterimol/B1: 2.22421	Sterimol/B2: 3.1673	Sterimol/B3: 3.71874
Sterimol/B4: 7.56448	Sterimol/L: 23.8967

Surface and Volume Properties
Accessible surface: 716.03	Positive charged surface: 392.312	Negative charged surface: 323.718	Volume: 388.875
Hydrophobic surface: 561.076	Hydrophilic surface: 154.954

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.