MMsINC Database Search


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

MMsINC code: MMs03130736

Type: Neutral
Formula: C₁₀H₁₄N₂O₅S

SMILES:

S=C1NC(=O)C(=CN1C1OC(CO)C(O)C1O)C

InChI:

InChI=1/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/t5-,6+,7+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4068 kcal/mol

Physical Properties
Molecular Weight: 274.297 g/mol	logS: -1.3605	SlogP: -1.9541	Reactive groups: 0

Topological Properties
Globularity: 0.0959468	Sterimol/B1: 2.70071	Sterimol/B2: 3.10854	Sterimol/B3: 3.60637
Sterimol/B4: 7.92204	Sterimol/L: 11.5707

Surface and Volume Properties
Accessible surface: 444.151	Positive charged surface: 271.425	Negative charged surface: 172.725	Volume: 224.375
Hydrophobic surface: 174.012	Hydrophilic surface: 270.139

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.