MMsINC Database Search


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MMsINC code: MMs00724495

Type: Neutral
Formula: C₂₀H₂₀ClN₅O₂S

SMILES:

Clc1ccccc1NC(=O)CSc1nnc(n1C)CNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C20H20ClN5O2S/c1-13-6-5-7-14(10-13)19(28)22-11-17-24-25-20(26(17)2)29-12-18(27)23-16-9-4-3-8-15(16)21/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8288 kcal/mol

Physical Properties
Molecular Weight: 429.932 g/mol	logS: -6.45102	SlogP: 4.06332	Reactive groups: 0

Topological Properties
Globularity: 0.0317809	Sterimol/B1: 4.00646	Sterimol/B2: 4.12545	Sterimol/B3: 4.66786
Sterimol/B4: 5.22982	Sterimol/L: 23.433

Surface and Volume Properties
Accessible surface: 724.555	Positive charged surface: 395.081	Negative charged surface: 329.474	Volume: 387.375
Hydrophobic surface: 563.957	Hydrophilic surface: 160.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.