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MMsINC code: MMs02449586

Type: Neutral
Formula: C₂₁H₂₅NO₄S

SMILES:

S(C)C1=CC=C2C(=CC1=O)C(NC)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/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.948 kcal/mol

Physical Properties
Molecular Weight: 387.5 g/mol	logS: -4.73642	SlogP: 3.38597	Reactive groups: 1

Topological Properties
Globularity: 0.213725	Sterimol/B1: 2.22502	Sterimol/B2: 2.47092	Sterimol/B3: 6.39819
Sterimol/B4: 8.87898	Sterimol/L: 15.7839

Surface and Volume Properties
Accessible surface: 623.407	Positive charged surface: 474.195	Negative charged surface: 149.212	Volume: 366.25
Hydrophobic surface: 511.586	Hydrophilic surface: 111.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02449587
NCID-ZINC05215410