MMsINC Database Search


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MMsINC code: MMs02851226

Type: Neutral
Formula: C₁₁H₁₁NO₃S

SMILES:

s1cc(c2cc(O)ccc12)CC(N)C(O)=O

InChI:

InChI=1/C11H11NO3S/c12-9(11(14)15)3-6-5-16-10-2-1-7(13)4-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3917 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -2.24559	SlogP: 1.56127	Reactive groups: 0

Topological Properties
Globularity: 0.0672384	Sterimol/B1: 3.06057	Sterimol/B2: 3.12252	Sterimol/B3: 4.04616
Sterimol/B4: 5.57017	Sterimol/L: 12.3487

Surface and Volume Properties
Accessible surface: 418.255	Positive charged surface: 225.188	Negative charged surface: 188.915	Volume: 207.5
Hydrophobic surface: 230.599	Hydrophilic surface: 187.656

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.