MMsINC Database Search


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

MMsINC code: MMs02072352

Type: Neutral
Formula: C₁₅H₂₁N₅O₄S

SMILES:

S(CC(=O)NCC1OCCC1)c1nc2c(n1C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C15H21N5O4S/c1-18-12-11(13(22)20(3)15(23)19(12)2)17-14(18)25-8-10(21)16-7-9-5-4-6-24-9/h9H,4-8H2,1-3H3,(H,16,21)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5793 kcal/mol

Physical Properties
Molecular Weight: 367.43 g/mol	logS: -3.17906	SlogP: 0.8084	Reactive groups: 0

Topological Properties
Globularity: 0.015056	Sterimol/B1: 2.01378	Sterimol/B2: 3.12364	Sterimol/B3: 3.19214
Sterimol/B4: 8.48984	Sterimol/L: 19.1505

Surface and Volume Properties
Accessible surface: 621.604	Positive charged surface: 476.348	Negative charged surface: 145.257	Volume: 325.75
Hydrophobic surface: 443.182	Hydrophilic surface: 178.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.