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MMsINC code: MMs01122136

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2663 kcal/mol

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

Topological Properties
Globularity: 0.256415	Sterimol/B1: 2.50183	Sterimol/B2: 2.78661	Sterimol/B3: 5.2757
Sterimol/B4: 7.92435	Sterimol/L: 12.2754

Surface and Volume Properties
Accessible surface: 496.657	Positive charged surface: 308.142	Negative charged surface: 188.516	Volume: 292.75
Hydrophobic surface: 332.051	Hydrophilic surface: 164.606

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

MMs01122137
COMGENEX-ZINC00320824