MMsINC Database Search


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MMsINC code: MMs02124112

Type: Neutral
Formula: C₁₂H₁₃NO₄S

SMILES:

S1C(Cc2c(OC)cccc2OC)C(=O)NC1=O

InChI:

InChI=1/C12H13NO4S/c1-16-8-4-3-5-9(17-2)7(8)6-10-11(14)13-12(15)18-10/h3-5,10H,6H2,1-2H3,(H,13,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1331 kcal/mol

Physical Properties
Molecular Weight: 267.305 g/mol	logS: -3.27723	SlogP: 1.59787	Reactive groups: 0

Topological Properties
Globularity: 0.0767891	Sterimol/B1: 2.56275	Sterimol/B2: 3.04497	Sterimol/B3: 3.28235
Sterimol/B4: 7.95928	Sterimol/L: 12.0638

Surface and Volume Properties
Accessible surface: 460.986	Positive charged surface: 304.24	Negative charged surface: 156.746	Volume: 231.75
Hydrophobic surface: 303.748	Hydrophilic surface: 157.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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.