MMsINC Database Search


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MMsINC code: MMs00167854

Type: Neutral
Formula: C₁₉H₁₈ClN₅O₂S

SMILES:

Clc1ccc(-n2c(nnc2SCC(=O)N2CCOCC2)-c2ccncc2)cc1

InChI:

InChI=1/C19H18ClN5O2S/c20-15-1-3-16(4-2-15)25-18(14-5-7-21-8-6-14)22-23-19(25)28-13-17(26)24-9-11-27-12-10-24/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.33 kcal/mol

Physical Properties
Molecular Weight: 415.905 g/mol	logS: -5.84426	SlogP: 2.9336	Reactive groups: 0

Topological Properties
Globularity: 0.0354641	Sterimol/B1: 2.30365	Sterimol/B2: 4.41117	Sterimol/B3: 5.09692
Sterimol/B4: 7.73081	Sterimol/L: 17.6859

Surface and Volume Properties
Accessible surface: 654.818	Positive charged surface: 411.852	Negative charged surface: 242.967	Volume: 364.875
Hydrophobic surface: 527.282	Hydrophilic surface: 127.536

Pharmacophoric Properties
Hydrogen bond donors: 0	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.