MMsINC Database Search


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MMsINC code: MMs01067880

Type: Neutral
Formula: C₁₄H₁₇NO₅S

SMILES:

S(=O)(=O)(CCC(O)=O)c1cc2CCCN(c2cc1)C(=O)C

InChI:

InChI=1/C14H17NO5S/c1-10(16)15-7-2-3-11-9-12(4-5-13(11)15)21(19,20)8-6-14(17)18/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7606 kcal/mol

Physical Properties
Molecular Weight: 311.358 g/mol	logS: -1.89243	SlogP: 1.23407	Reactive groups: 0

Topological Properties
Globularity: 0.0756461	Sterimol/B1: 2.66902	Sterimol/B2: 3.26876	Sterimol/B3: 4.77405
Sterimol/B4: 6.04429	Sterimol/L: 16.0707

Surface and Volume Properties
Accessible surface: 525.698	Positive charged surface: 312.55	Negative charged surface: 213.147	Volume: 270.5
Hydrophobic surface: 336.294	Hydrophilic surface: 189.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs01067881
CHEMDIV-ZINC06948300