MMsINC Database Search


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MMsINC code: MMs02707853

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S=C1NC(C(C(OCC(C)C)=O)=C(N1)C)c1ccc(O)cc1

InChI:

InChI=1/C16H20N2O3S/c1-9(2)8-21-15(20)13-10(3)17-16(22)18-14(13)11-4-6-12(19)7-5-11/h4-7,9,14,19H,8H2,1-3H3,(H2,17,18,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2006 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -4.103	SlogP: 2.4797	Reactive groups: 0

Topological Properties
Globularity: 0.18795	Sterimol/B1: 2.21515	Sterimol/B2: 3.58464	Sterimol/B3: 4.40911
Sterimol/B4: 9.82182	Sterimol/L: 14.7814

Surface and Volume Properties
Accessible surface: 554.675	Positive charged surface: 319.932	Negative charged surface: 234.743	Volume: 302.25
Hydrophobic surface: 323.445	Hydrophilic surface: 231.23

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.