MMsINC Database Search


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MMsINC code: MMs00567588

Type: Neutral
Formula: C₂₁H₂₅NO₃S

SMILES:

S(CC(=O)NC(CC(O)=O)c1ccc(cc1)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C21H25NO3S/c1-21(2,3)16-11-9-15(10-12-16)18(13-20(24)25)22-19(23)14-26-17-7-5-4-6-8-17/h4-12,18H,13-14H2,1-3H3,(H,22,23)(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7876 kcal/mol

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -6.24409	SlogP: 4.5039	Reactive groups: 0

Topological Properties
Globularity: 0.0485973	Sterimol/B1: 3.44976	Sterimol/B2: 3.77828	Sterimol/B3: 4.0007
Sterimol/B4: 7.31252	Sterimol/L: 19.4499

Surface and Volume Properties
Accessible surface: 663.798	Positive charged surface: 390.425	Negative charged surface: 273.374	Volume: 364.375
Hydrophobic surface: 460.318	Hydrophilic surface: 203.48

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00567589
CHEMBLOCK-ZINC04653242