MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02613906

Type: Neutral
Formula: C₁₈H₂₃N₅O₂S

SMILES:

S(=O)(=O)(N1Cc2c(nc(nc2N2CCCCC2)-c2ccncc2)CC1)C

InChI:

InChI=1/C18H23N5O2S/c1-26(24,25)23-12-7-16-15(13-23)18(22-10-3-2-4-11-22)21-17(20-16)14-5-8-19-9-6-14/h5-6,8-9H,2-4,7,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6756 kcal/mol

Physical Properties
Molecular Weight: 373.481 g/mol	logS: -2.90247	SlogP: 2.11297	Reactive groups: 0

Topological Properties
Globularity: 0.0902628	Sterimol/B1: 3.55616	Sterimol/B2: 3.82679	Sterimol/B3: 4.35052
Sterimol/B4: 8.17129	Sterimol/L: 16.0213

Surface and Volume Properties
Accessible surface: 610.703	Positive charged surface: 440.81	Negative charged surface: 164.74	Volume: 344.75
Hydrophobic surface: 508.444	Hydrophilic surface: 102.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.