MMsINC Database Search


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MMsINC code: MMs02283876

Type: Neutral
Formula: C₁₆H₂₁NO₃S

SMILES:

s1cccc1C(O)(C(C)=C)C(OC1C2CCN(C1)CC2)=O

InChI:

InChI=1/C16H21NO3S/c1-11(2)16(19,14-4-3-9-21-14)15(18)20-13-10-17-7-5-12(13)6-8-17/h3-4,9,12-13,19H,1,5-8,10H2,2H3/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.356 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -2.55936	SlogP: 2.4607	Reactive groups: 0

Topological Properties
Globularity: 0.145053	Sterimol/B1: 2.56761	Sterimol/B2: 2.95714	Sterimol/B3: 4.96181
Sterimol/B4: 6.76238	Sterimol/L: 14.532

Surface and Volume Properties
Accessible surface: 522.167	Positive charged surface: 337.048	Negative charged surface: 185.119	Volume: 290.125
Hydrophobic surface: 445.345	Hydrophilic surface: 76.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02283877
NCID-ZINC01641841