MMsINC Database Search


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

MMsINC code: MMs02373920

Type: Neutral
Formula: C₁₃H₁₃NO₃S

SMILES:

S(C(=O)N(C)C)c1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C13H13NO3S/c1-8-6-12(15)17-11-7-9(4-5-10(8)11)18-13(16)14(2)3/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7505 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -4.24534	SlogP: 2.7826	Reactive groups: 0

Topological Properties
Globularity: 0.0696153	Sterimol/B1: 2.53258	Sterimol/B2: 3.21777	Sterimol/B3: 4.07491
Sterimol/B4: 6.46993	Sterimol/L: 14.4519

Surface and Volume Properties
Accessible surface: 481.666	Positive charged surface: 308.973	Negative charged surface: 172.694	Volume: 240.875
Hydrophobic surface: 361.403	Hydrophilic surface: 120.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.