MMsINC Database Search


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MMsINC code: MMs03015840

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NNC(=C)c1ccncc1)c1ccc(OCC)cc1

InChI:

InChI=1/C15H17N3O3S/c1-3-21-14-4-6-15(7-5-14)22(19,20)18-17-12(2)13-8-10-16-11-9-13/h4-11,17-18H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9681 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.65192	SlogP: 1.9341	Reactive groups: 1

Topological Properties
Globularity: 0.0376828	Sterimol/B1: 2.87072	Sterimol/B2: 3.44976	Sterimol/B3: 4.00167
Sterimol/B4: 7.98932	Sterimol/L: 16.2055

Surface and Volume Properties
Accessible surface: 558.544	Positive charged surface: 335.973	Negative charged surface: 222.571	Volume: 292.5
Hydrophobic surface: 395.816	Hydrophilic surface: 162.728

Pharmacophoric Properties
Hydrogen bond donors: 2	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.