MMsINC Database Search


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MMsINC code: MMs02075141

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCC=C)c1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C14H16N2O3S/c1-2-6-15-20(18,19)12-8-10-3-4-13(17)16-7-5-11(9-12)14(10)16/h2,8-9,15H,1,3-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2587 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -2.06485	SlogP: 0.98614	Reactive groups: 0

Topological Properties
Globularity: 0.142629	Sterimol/B1: 2.097	Sterimol/B2: 4.01928	Sterimol/B3: 5.1731
Sterimol/B4: 6.59668	Sterimol/L: 14.0357

Surface and Volume Properties
Accessible surface: 507.229	Positive charged surface: 308.072	Negative charged surface: 199.157	Volume: 259.75
Hydrophobic surface: 322.03	Hydrophilic surface: 185.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.