MMsINC Database Search


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MMsINC code: MMs01026336

Type: Ionized
Formula: C₁₃H₁₂NO₃S-

SMILES:

s1c(ccc1C(=O)[O-])CNc1ccccc1OC

InChI:

InChI=1/C13H13NO3S/c1-17-11-5-3-2-4-10(11)14-8-9-6-7-12(18-9)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3799 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.18906	SlogP: 1.9987	Reactive groups: 0

Topological Properties
Globularity: 0.0565355	Sterimol/B1: 2.33152	Sterimol/B2: 3.28937	Sterimol/B3: 4.15265
Sterimol/B4: 7.36479	Sterimol/L: 15.1531

Surface and Volume Properties
Accessible surface: 493.659	Positive charged surface: 272.376	Negative charged surface: 221.283	Volume: 239
Hydrophobic surface: 383.899	Hydrophilic surface: 109.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

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Parent related molecule:

MMs01026335
CHEMDIV-ZINC06797840