MMsINC Database Search


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MMsINC code: MMs01755750

Type: Neutral
Formula: C₂₁H₂₁NO₆S

SMILES:

S(=O)(=O)(NC(CCC)C(Oc1cc2OC(=O)C=Cc2cc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO6S/c1-3-4-18(22-29(25,26)17-10-5-14(2)6-11-17)21(24)27-16-9-7-15-8-12-20(23)28-19(15)13-16/h5-13,18,22H,3-4H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5019 kcal/mol

Physical Properties
Molecular Weight: 415.466 g/mol	logS: -6.2676	SlogP: 2.97982	Reactive groups: 0

Topological Properties
Globularity: 0.0853404	Sterimol/B1: 1.969	Sterimol/B2: 3.23069	Sterimol/B3: 4.68015
Sterimol/B4: 12.5354	Sterimol/L: 15.5988

Surface and Volume Properties
Accessible surface: 657.94	Positive charged surface: 366.496	Negative charged surface: 291.444	Volume: 370.75
Hydrophobic surface: 480.73	Hydrophilic surface: 177.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.