MMsINC Database Search


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MMsINC code: MMs00587206

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

s1c2CC(CCc2c2c1ncnc2Nc1cc2OCOc2cc1)C

InChI:

InChI=1/C18H17N3O2S/c1-10-2-4-12-15(6-10)24-18-16(12)17(19-8-20-18)21-11-3-5-13-14(7-11)23-9-22-13/h3,5,7-8,10H,2,4,6,9H2,1H3,(H,19,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6834 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -6.04338	SlogP: 4.28834	Reactive groups: 0

Topological Properties
Globularity: 0.0255721	Sterimol/B1: 2.46586	Sterimol/B2: 2.73397	Sterimol/B3: 3.09767
Sterimol/B4: 7.99151	Sterimol/L: 16.464

Surface and Volume Properties
Accessible surface: 561.163	Positive charged surface: 373.952	Negative charged surface: 180.951	Volume: 307.25
Hydrophobic surface: 411.719	Hydrophilic surface: 149.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.