MMsINC Database Search


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MMsINC code: MMs01139913

Type: Neutral
Formula: C₂₁H₂₇NO₆S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)c1cc(OC)cc(OC)c1)C(CC)C)(=O)(=O)C

InChI:

InChI=1/C21H27NO6S/c1-6-15(2)22(14-16-7-9-18(10-8-16)28-29(5,24)25)21(23)17-11-19(26-3)13-20(12-17)27-4/h7-13,15H,6,14H2,1-5H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.948 kcal/mol

Physical Properties
Molecular Weight: 421.514 g/mol	logS: -4.42334	SlogP: 3.7495	Reactive groups: 0

Topological Properties
Globularity: 0.126247	Sterimol/B1: 2.13801	Sterimol/B2: 3.74305	Sterimol/B3: 4.96987
Sterimol/B4: 11.5908	Sterimol/L: 16.9732

Surface and Volume Properties
Accessible surface: 664.825	Positive charged surface: 429.856	Negative charged surface: 234.969	Volume: 387.625
Hydrophobic surface: 496.513	Hydrophilic surface: 168.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.