MMsINC Database Search


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MMsINC code: MMs02643203

Type: Neutral
Formula: C₁₂H₁₆N₂O₂S

SMILES:

s1cccc1CC(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C12H16N2O2S/c13-12(16)9-3-5-14(6-4-9)11(15)8-10-2-1-7-17-10/h1-2,7,9H,3-6,8H2,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7449 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -1.88058	SlogP: 1.01447	Reactive groups: 0

Topological Properties
Globularity: 0.0874764	Sterimol/B1: 2.43436	Sterimol/B2: 3.15558	Sterimol/B3: 4.20863
Sterimol/B4: 4.62299	Sterimol/L: 15.3784

Surface and Volume Properties
Accessible surface: 466.362	Positive charged surface: 293.019	Negative charged surface: 173.342	Volume: 236.25
Hydrophobic surface: 340.504	Hydrophilic surface: 125.858

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.