MMsINC Database Search


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MMsINC code: MMs01307404

Type: Neutral
Formula: C₁₂H₁₅N₂O₃S+

SMILES:

S(CC(OC)=O)c1[nH+]c2cc(OC)ccc2n1C

InChI:

InChI=1/C12H14N2O3S/c1-14-10-5-4-8(16-2)6-9(10)13-12(14)18-7-11(15)17-3/h4-6H,7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0301 kcal/mol

Physical Properties
Molecular Weight: 267.329 g/mol	logS: -3.75589	SlogP: 1.6253	Reactive groups: 1

Topological Properties
Globularity: 0.0462108	Sterimol/B1: 2.09413	Sterimol/B2: 3.50178	Sterimol/B3: 3.62612
Sterimol/B4: 6.47828	Sterimol/L: 16.6022

Surface and Volume Properties
Accessible surface: 503.833	Positive charged surface: 379.38	Negative charged surface: 124.454	Volume: 247.5
Hydrophobic surface: 350.694	Hydrophilic surface: 153.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01307405
ENAMINE-ZINC03210464