MMsINC Database Search


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MMsINC code: MMs01058631

Type: Neutral
Formula: C₁₉H₂₀N₄O₃S

SMILES:

S(Cc1nc(oc1C)-c1ccc(cc1)C)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C19H20N4O3S/c1-4-25-18(24)14-9-21-19(23-16(14)20)27-10-15-12(3)26-17(22-15)13-7-5-11(2)6-8-13/h5-9H,4,10H2,1-3H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9519 kcal/mol

Physical Properties
Molecular Weight: 384.46 g/mol	logS: -6.86028	SlogP: 4.06604	Reactive groups: 0

Topological Properties
Globularity: 0.0543622	Sterimol/B1: 2.22615	Sterimol/B2: 2.97536	Sterimol/B3: 7.2734
Sterimol/B4: 7.41659	Sterimol/L: 22.0296

Surface and Volume Properties
Accessible surface: 689.638	Positive charged surface: 453.505	Negative charged surface: 236.133	Volume: 356.875
Hydrophobic surface: 480.87	Hydrophilic surface: 208.768

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.