MMsINC Database Search


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MMsINC code: MMs02463317

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N(CCCC)C1=O

InChI:

InChI=1/C16H16N2O2S/c1-2-3-8-18-15(19)14(21-16(18)20)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,9-10,17H,2-3,8H2,1H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7825 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -4.31877	SlogP: 4.0043	Reactive groups: 0

Topological Properties
Globularity: 0.0428382	Sterimol/B1: 2.64542	Sterimol/B2: 2.70446	Sterimol/B3: 3.57197
Sterimol/B4: 7.4396	Sterimol/L: 15.8644

Surface and Volume Properties
Accessible surface: 536.565	Positive charged surface: 299.846	Negative charged surface: 230.96	Volume: 282.125
Hydrophobic surface: 366.966	Hydrophilic surface: 169.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.