MMsINC Database Search


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MMsINC code: MMs00223451

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S₂

SMILES:

s1c(C)c(nc1NC(=O)CSc1nc2c(cc1C)cc1OCCOc1c2)C

InChI:

InChI=1/C19H19N3O3S2/c1-10-6-13-7-15-16(25-5-4-24-15)8-14(13)21-18(10)26-9-17(23)22-19-20-11(2)12(3)27-19/h6-8H,4-5,9H2,1-3H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1208 kcal/mol

Physical Properties
Molecular Weight: 401.511 g/mol	logS: -5.81073	SlogP: 4.11856	Reactive groups: 0

Topological Properties
Globularity: 0.00779865	Sterimol/B1: 2.11425	Sterimol/B2: 2.88373	Sterimol/B3: 2.97607
Sterimol/B4: 9.84959	Sterimol/L: 20.5722

Surface and Volume Properties
Accessible surface: 664.068	Positive charged surface: 426.117	Negative charged surface: 232.359	Volume: 358.5
Hydrophobic surface: 531.021	Hydrophilic surface: 133.047

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.