MMsINC Database Search


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MMsINC code: MMs01818765

Type: Neutral
Formula: C₁₉H₁₉ClN₆OS

SMILES:

Clc1cc(cc(C)c1NC(=O)CSc1nnc(n1CC=C)-c1nccnc1)C

InChI:

InChI=1/C19H19ClN6OS/c1-4-7-26-18(15-10-21-5-6-22-15)24-25-19(26)28-11-16(27)23-17-13(3)8-12(2)9-14(17)20/h4-6,8-10H,1,7,11H2,2-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.274 kcal/mol

Physical Properties
Molecular Weight: 414.921 g/mol	logS: -5.50005	SlogP: 4.18854	Reactive groups: 0

Topological Properties
Globularity: 0.0456593	Sterimol/B1: 3.52777	Sterimol/B2: 4.64633	Sterimol/B3: 4.96624
Sterimol/B4: 5.36387	Sterimol/L: 21.323

Surface and Volume Properties
Accessible surface: 679.014	Positive charged surface: 406.586	Negative charged surface: 272.428	Volume: 376.75
Hydrophobic surface: 501.374	Hydrophilic surface: 177.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.