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MMsINC code: MMs01122142

Type: Neutral
Formula: C₁₆H₂₁NO₃S

SMILES:

S1CC(N(C(=O)c2ccccc2C)C1CC(C)C)C(O)=O

InChI:

InChI=1/C16H21NO3S/c1-10(2)8-14-17(13(9-21-14)16(19)20)15(18)12-7-5-4-6-11(12)3/h4-7,10,13-14H,8-9H2,1-3H3,(H,19,20)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3268 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -4.47565	SlogP: 3.00942	Reactive groups: 0

Topological Properties
Globularity: 0.130642	Sterimol/B1: 2.46827	Sterimol/B2: 3.20755	Sterimol/B3: 4.06276
Sterimol/B4: 7.91133	Sterimol/L: 14.2674

Surface and Volume Properties
Accessible surface: 511.053	Positive charged surface: 325.733	Negative charged surface: 185.32	Volume: 294.125
Hydrophobic surface: 362.696	Hydrophilic surface: 148.357

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01122143
COMGENEX-ZINC00320827