MMsINC Database Search


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

MMsINC code: MMs01664872

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)N1CCC(CC1)C(O)=O

InChI:

InChI=1/C17H20N2O4S2/c1-2-23-12-3-4-13-14(9-12)25-17(18-13)24-10-15(20)19-7-5-11(6-8-19)16(21)22/h3-4,9,11H,2,5-8,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4724 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -4.442	SlogP: 3.1103	Reactive groups: 0

Topological Properties
Globularity: 0.0186236	Sterimol/B1: 3.25041	Sterimol/B2: 3.42616	Sterimol/B3: 4.04744
Sterimol/B4: 6.64695	Sterimol/L: 19.7363

Surface and Volume Properties
Accessible surface: 644.268	Positive charged surface: 400.637	Negative charged surface: 243.631	Volume: 338.125
Hydrophobic surface: 430.623	Hydrophilic surface: 213.645

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01664873
ENAMINE-ZINC06508233