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MMsINC code: MMs02449587

Type: Ionized
Formula: C₂₁H₂₆NO₄S+

SMILES:

S(C)C1=CC=C2C(=CC1=O)C([NH2+]C)CCc1c2c(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H25NO4S/c1-22-15-8-6-12-10-17(24-2)20(25-3)21(26-4)19(12)13-7-9-18(27-5)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.191 kcal/mol

Physical Properties
Molecular Weight: 388.508 g/mol	logS: -4.71203	SlogP: 2.35977	Reactive groups: 1

Topological Properties
Globularity: 0.23996	Sterimol/B1: 2.4107	Sterimol/B2: 2.86001	Sterimol/B3: 6.40829
Sterimol/B4: 8.23032	Sterimol/L: 16.0282

Surface and Volume Properties
Accessible surface: 640.17	Positive charged surface: 494.008	Negative charged surface: 146.162	Volume: 379.875
Hydrophobic surface: 503.878	Hydrophilic surface: 136.292

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

MMs02449586
NCID-ZINC05215410