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AURORAFEINCHEMIE-ZINC02153722

MMsINC code: MMs00451764

Type: Ionized
Formula: C₂₁H₂₂NO₆S-

SMILES:

S(CCC(NC(=O)CCC=1C(Oc2c(cc3c(occ3C)c2)C=1C)=O)C(=O)[O-])C

InChI:

InChI=1/C21H23NO6S/c1-11-10-27-17-9-18-15(8-14(11)17)12(2)13(21(26)28-18)4-5-19(23)22-16(20(24)25)6-7-29-3/h8-10,16H,4-7H2,1-3H3,(H,22,23)(H,24,25)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9595 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.474 g/mol	logS: -6.10314	SlogP: 2.20172	Reactive groups: 0

Topological Properties
Globularity: 0.0374415	Sterimol/B1: 3.10596	Sterimol/B2: 3.78803	Sterimol/B3: 4.49743
Sterimol/B4: 7.25123	Sterimol/L: 19.0696

Surface and Volume Properties
Accessible surface: 695.17	Positive charged surface: 375.194	Negative charged surface: 314.269	Volume: 384.625
Hydrophobic surface: 470.755	Hydrophilic surface: 224.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00451763
AURORAFEINCHEMIE-ZINC02153722