MMsINC Database Search


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MMsINC code: MMs01782583

Type: Neutral
Formula: C₂₁H₂₁NO₆S

SMILES:

S(=O)(=O)(NC(C(Oc1cc2OC(=O)C=C(c2cc1)CC)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO6S/c1-4-15-11-20(23)28-19-12-16(7-10-18(15)19)27-21(24)14(3)22-29(25,26)17-8-5-13(2)6-9-17/h5-12,14,22H,4H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3054 kcal/mol

Physical Properties
Molecular Weight: 415.466 g/mol	logS: -6.39623	SlogP: 2.97982	Reactive groups: 0

Topological Properties
Globularity: 0.0522917	Sterimol/B1: 2.58399	Sterimol/B2: 3.29296	Sterimol/B3: 6.1599
Sterimol/B4: 6.95658	Sterimol/L: 20.1339

Surface and Volume Properties
Accessible surface: 666.181	Positive charged surface: 359.906	Negative charged surface: 306.275	Volume: 369.5
Hydrophobic surface: 453.525	Hydrophilic surface: 212.656

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.