MMsINC Database Search


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MMsINC code: MMs03891387

Type: Neutral
Formula: C₁₈H₂₃NO₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)\C=C/c2ccccc2OC)CC)CC1

InChI:

InChI=1/C18H23NO6S/c1-3-19(15-10-11-26(22,23)13-15)17(20)12-25-18(21)9-8-14-6-4-5-7-16(14)24-2/h4-9,15H,3,10-13H2,1-2H3/b9-8-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.004 kcal/mol

Physical Properties
Molecular Weight: 381.449 g/mol	logS: -3.17838	SlogP: 1.2872	Reactive groups: 0

Topological Properties
Globularity: 0.0763714	Sterimol/B1: 2.52159	Sterimol/B2: 2.6797	Sterimol/B3: 5.62673
Sterimol/B4: 7.2991	Sterimol/L: 18.472

Surface and Volume Properties
Accessible surface: 645.161	Positive charged surface: 410.271	Negative charged surface: 234.89	Volume: 345.25
Hydrophobic surface: 503.966	Hydrophilic surface: 141.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.