MMsINC Database Search


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

MMsINC code: MMs01211659

Type: Neutral
Formula: C₂₀H₂₇N₅O₃S

SMILES:

S(Cc1oc(cc1)C(=O)NCC)c1nc(cc(n1)N1CCN(CC1)C(=O)C)CC

InChI:

InChI=1/C20H27N5O3S/c1-4-15-12-18(25-10-8-24(9-11-25)14(3)26)23-20(22-15)29-13-16-6-7-17(28-16)19(27)21-5-2/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7342 kcal/mol

Physical Properties
Molecular Weight: 417.534 g/mol	logS: -5.03322	SlogP: 2.60887	Reactive groups: 0

Topological Properties
Globularity: 0.0700576	Sterimol/B1: 2.57105	Sterimol/B2: 3.34705	Sterimol/B3: 6.21182
Sterimol/B4: 9.89219	Sterimol/L: 21.3436

Surface and Volume Properties
Accessible surface: 747.798	Positive charged surface: 516.659	Negative charged surface: 231.139	Volume: 397.875
Hydrophobic surface: 529.789	Hydrophilic surface: 218.009

Pharmacophoric Properties
Hydrogen bond donors: 1	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.