MMsINC Database Search


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MMsINC code: MMs00080901

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1c2c3c(ccc2)C(=O)Nc3cc1

InChI:

InChI=1/C15H16N2O3S/c1-3-17(4-2)21(19,20)13-9-8-12-14-10(13)6-5-7-11(14)15(18)16-12/h5-9H,3-4H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5248 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -4.15523	SlogP: 2.436	Reactive groups: 0

Topological Properties
Globularity: 0.106753	Sterimol/B1: 2.41003	Sterimol/B2: 2.77318	Sterimol/B3: 5.20377
Sterimol/B4: 7.15474	Sterimol/L: 13.6557

Surface and Volume Properties
Accessible surface: 475.998	Positive charged surface: 274.343	Negative charged surface: 193.501	Volume: 268.625
Hydrophobic surface: 302.631	Hydrophilic surface: 173.367

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.