MMsINC Database Search


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MMsINC code: MMs00510462

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S=C1NC(CC(N1)C)C(C(=O)c1ccccc1)C(OCC)=O

InChI:

InChI=1/C16H20N2O3S/c1-3-21-15(20)13(12-9-10(2)17-16(22)18-12)14(19)11-7-5-4-6-8-11/h4-8,10,12-13H,3,9H2,1-2H3,(H2,17,18,22)/t10-,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1313 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -4.0899	SlogP: 1.6735	Reactive groups: 0

Topological Properties
Globularity: 0.173346	Sterimol/B1: 2.6611	Sterimol/B2: 3.00608	Sterimol/B3: 7.07952
Sterimol/B4: 7.60109	Sterimol/L: 14.0954

Surface and Volume Properties
Accessible surface: 560.515	Positive charged surface: 317.287	Negative charged surface: 243.228	Volume: 302.75
Hydrophobic surface: 365.333	Hydrophilic surface: 195.182

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

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: no related molecules available.