MMsINC Database Search


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

MMsINC code: MMs00208453

Type: Neutral
Formula: C₁₅H₂₁N₅O₃S

SMILES:

S(CC(=O)N1CCCC1)c1nc2N(C)C(=O)N(CC)C(=O)c2n1C

InChI:

InChI=1/C15H21N5O3S/c1-4-20-13(22)11-12(18(3)15(20)23)16-14(17(11)2)24-9-10(21)19-7-5-6-8-19/h4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.04958 kcal/mol

Physical Properties
Molecular Weight: 351.431 g/mol	logS: -3.25764	SlogP: 1.5257	Reactive groups: 0

Topological Properties
Globularity: 0.0236946	Sterimol/B1: 2.05894	Sterimol/B2: 3.92306	Sterimol/B3: 4.51973
Sterimol/B4: 5.85521	Sterimol/L: 18.4571

Surface and Volume Properties
Accessible surface: 599.865	Positive charged surface: 458.961	Negative charged surface: 140.904	Volume: 320.5
Hydrophobic surface: 431.537	Hydrophilic surface: 168.328

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.