MMsINC Database Search


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MMsINC code: MMs01991695

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S₂

SMILES:

s1c2c(nc1NC(=O)CSc1nccn1-c1cc(OC)ccc1)cccc2

InChI:

InChI=1/C19H16N4O2S2/c1-25-14-6-4-5-13(11-14)23-10-9-20-19(23)26-12-17(24)22-18-21-15-7-2-3-8-16(15)27-18/h2-11H,12H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1188 kcal/mol

Physical Properties
Molecular Weight: 396.495 g/mol	logS: -6.66377	SlogP: 4.2214	Reactive groups: 0

Topological Properties
Globularity: 0.0192087	Sterimol/B1: 2.21112	Sterimol/B2: 2.26993	Sterimol/B3: 4.70621
Sterimol/B4: 9.09695	Sterimol/L: 20.9074

Surface and Volume Properties
Accessible surface: 672.475	Positive charged surface: 414.713	Negative charged surface: 257.762	Volume: 354.25
Hydrophobic surface: 520.133	Hydrophilic surface: 152.342

Pharmacophoric Properties
Hydrogen bond donors: 1	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.