MMsINC Database Search


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MMsINC code: MMs01122143

Type: Ionized
Formula: C₁₆H₂₀NO₃S-

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)/p-1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1415 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -4.7361	SlogP: 1.67472	Reactive groups: 0

Topological Properties
Globularity: 0.177111	Sterimol/B1: 2.4986	Sterimol/B2: 4.07054	Sterimol/B3: 4.42718
Sterimol/B4: 7.44001	Sterimol/L: 14.4705

Surface and Volume Properties
Accessible surface: 523.377	Positive charged surface: 304.192	Negative charged surface: 219.185	Volume: 297
Hydrophobic surface: 370.109	Hydrophilic surface: 153.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01122142
COMGENEX-ZINC00320827