MMsINC Database Search


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MMsINC code: MMs03210680

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(Nc2c3c(ncc2C=C)cccc3)cc1)C

InChI:

InChI=1/C18H17N3O2S/c1-3-13-12-19-17-7-5-4-6-16(17)18(13)20-14-8-10-15(11-9-14)21-24(2,22)23/h3-12,21H,1H2,2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0032 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.21496	SlogP: 3.9929	Reactive groups: 0

Topological Properties
Globularity: 0.122111	Sterimol/B1: 4.0989	Sterimol/B2: 4.16645	Sterimol/B3: 4.17974
Sterimol/B4: 7.91734	Sterimol/L: 14.6112

Surface and Volume Properties
Accessible surface: 571.561	Positive charged surface: 321.091	Negative charged surface: 248.142	Volume: 313.625
Hydrophobic surface: 406.607	Hydrophilic surface: 164.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.