MMsINC Database Search


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MMsINC code: MMs01166151

Type: Neutral
Formula: C₁₈H₂₅NO₅S

SMILES:

S1CC(N(C(=O)c2cc(OC)cc(OC)c2)C1CCCCC)C(O)=O

InChI:

InChI=1/C18H25NO5S/c1-4-5-6-7-16-19(15(11-25-16)18(21)22)17(20)12-8-13(23-2)10-14(9-12)24-3/h8-10,15-16H,4-7,11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.825 kcal/mol

Physical Properties
Molecular Weight: 367.466 g/mol	logS: -4.61771	SlogP: 3.2524	Reactive groups: 0

Topological Properties
Globularity: 0.121841	Sterimol/B1: 2.23544	Sterimol/B2: 2.40221	Sterimol/B3: 4.92099
Sterimol/B4: 10.351	Sterimol/L: 13.4891

Surface and Volume Properties
Accessible surface: 590.694	Positive charged surface: 412.049	Negative charged surface: 178.645	Volume: 342.5
Hydrophobic surface: 411.922	Hydrophilic surface: 178.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01166152
COMGENEX-ZINC04883603