MMsINC Database Search


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MMsINC code: MMs01382812

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(C)c1ccccc1C(=O)NCC(N(C)C)c1occc1

InChI:

InChI=1/C16H20N2O2S/c1-18(2)13(14-8-6-10-20-14)11-17-16(19)12-7-4-5-9-15(12)21-3/h4-10,13H,11H2,1-3H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.046 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.96977	SlogP: 3.1297	Reactive groups: 0

Topological Properties
Globularity: 0.0632545	Sterimol/B1: 2.72735	Sterimol/B2: 3.81862	Sterimol/B3: 4.04708
Sterimol/B4: 7.14224	Sterimol/L: 15.4195

Surface and Volume Properties
Accessible surface: 562.313	Positive charged surface: 358.607	Negative charged surface: 203.707	Volume: 299.5
Hydrophobic surface: 500.491	Hydrophilic surface: 61.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01382813
ENAMINE-ZINC03340447