MMsINC Database Search


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MMsINC code: MMs03476827

Type: Neutral
Formula: C₁₈H₂₅NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)COc2cc(ccc2C(C)C)C)CC1

InChI:

InChI=1/C18H25NO6S/c1-12(2)15-5-4-13(3)8-16(15)24-10-18(21)25-9-17(20)19-14-6-7-26(22,23)11-14/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4138 kcal/mol

Physical Properties
Molecular Weight: 383.465 g/mol	logS: -4.14261	SlogP: 1.34372	Reactive groups: 1

Topological Properties
Globularity: 0.0286835	Sterimol/B1: 1.969	Sterimol/B2: 3.31334	Sterimol/B3: 3.95838
Sterimol/B4: 8.93443	Sterimol/L: 19.3147

Surface and Volume Properties
Accessible surface: 681.453	Positive charged surface: 427.139	Negative charged surface: 254.314	Volume: 352
Hydrophobic surface: 475.057	Hydrophilic surface: 206.396

Pharmacophoric Properties
Hydrogen bond donors: 1	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.