MMsINC Database Search


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MMsINC code: MMs03781574

Type: Neutral
Formula: C₁₀H₁₃N₂O₆PS

SMILES:

SP1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)=O

InChI:

InChI=1/C10H13N2O6PS/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(17-8)4-16-19(15,20)18-6/h3,6-8H,2,4H2,1H3,(H,15,20)(H,11,13,14)/t6-,7-,8-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.42383 kcal/mol

Physical Properties
Molecular Weight: 320.262 g/mol	logS: -1.96805	SlogP: -0.0599	Reactive groups: 0

Topological Properties
Globularity: 0.207766	Sterimol/B1: 2.39731	Sterimol/B2: 2.98799	Sterimol/B3: 5.14152
Sterimol/B4: 6.9091	Sterimol/L: 11.7016

Surface and Volume Properties
Accessible surface: 457.361	Positive charged surface: 268.391	Negative charged surface: 188.97	Volume: 247.125
Hydrophobic surface: 242.508	Hydrophilic surface: 214.853

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.