MMsINC Database Search


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MMsINC code: MMs01464547

Type: Neutral
Formula: C₁₈H₂₅NO₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)COc2cc(C)c(cc2)C)CC)CC1

InChI:

InChI=1/C18H25NO6S/c1-4-19(15-7-8-26(22,23)12-15)17(20)10-25-18(21)11-24-16-6-5-13(2)14(3)9-16/h5-6,9,15H,4,7-8,10-12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8141 kcal/mol

Physical Properties
Molecular Weight: 383.465 g/mol	logS: -3.64684	SlogP: 1.26104	Reactive groups: 1

Topological Properties
Globularity: 0.0263565	Sterimol/B1: 2.54788	Sterimol/B2: 2.56194	Sterimol/B3: 4.5641
Sterimol/B4: 8.37557	Sterimol/L: 19.5887

Surface and Volume Properties
Accessible surface: 658.592	Positive charged surface: 397.125	Negative charged surface: 261.468	Volume: 350.875
Hydrophobic surface: 495.172	Hydrophilic surface: 163.42

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.