MMsINC Database Search


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MMsINC code: MMs03178735

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(CC(OCC)=O)c1nc2cccnc2n1-c1ccccc1OC

InChI:

InChI=1/C17H17N3O3S/c1-3-23-15(21)11-24-17-19-12-7-6-10-18-16(12)20(17)13-8-4-5-9-14(13)22-2/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2567 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -5.91027	SlogP: 3.0843	Reactive groups: 1

Topological Properties
Globularity: 0.120622	Sterimol/B1: 4.92869	Sterimol/B2: 4.96356	Sterimol/B3: 5.65966
Sterimol/B4: 6.78682	Sterimol/L: 16.0629

Surface and Volume Properties
Accessible surface: 614.978	Positive charged surface: 424.124	Negative charged surface: 190.854	Volume: 319.625
Hydrophobic surface: 495.284	Hydrophilic surface: 119.694

Pharmacophoric Properties
Hydrogen bond donors: 0	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.