MMsINC Database Search


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MMsINC code: MMs01783512

Type: Neutral
Formula: C₂₁H₂₁NO₆S

SMILES:

S(=O)(=O)(NCCC(Oc1cc2OC(=O)C(C)=C(c2cc1)C)=O)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO6S/c1-13-4-7-17(8-5-13)29(25,26)22-11-10-20(23)27-16-6-9-18-14(2)15(3)21(24)28-19(18)12-16/h4-9,12,22H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8886 kcal/mol

Physical Properties
Molecular Weight: 415.466 g/mol	logS: -5.45267	SlogP: 2.98142	Reactive groups: 0

Topological Properties
Globularity: 0.0591948	Sterimol/B1: 2.06543	Sterimol/B2: 3.87442	Sterimol/B3: 4.43618
Sterimol/B4: 8.79606	Sterimol/L: 18.672

Surface and Volume Properties
Accessible surface: 693.253	Positive charged surface: 380.51	Negative charged surface: 312.742	Volume: 370.875
Hydrophobic surface: 518.898	Hydrophilic surface: 174.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.