MMsINC Database Search


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MMsINC code: MMs03828393

Type: Neutral
Formula: C₁₀H₁₃NO₆S

SMILES:

S(Oc1ccc(cc1)CC(N)C(OC)=O)(O)(=O)=O

InChI:

InChI=1/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9601 kcal/mol

Physical Properties
Molecular Weight: 275.281 g/mol	logS: -1.70229	SlogP: -0.65473	Reactive groups: 0

Topological Properties
Globularity: 0.0505792	Sterimol/B1: 2.62608	Sterimol/B2: 2.74381	Sterimol/B3: 3.43334
Sterimol/B4: 4.66832	Sterimol/L: 15.8471

Surface and Volume Properties
Accessible surface: 477.99	Positive charged surface: 286.942	Negative charged surface: 191.048	Volume: 224.75
Hydrophobic surface: 263.739	Hydrophilic surface: 214.251

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.