MMsINC Database Search


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MMsINC code: MMs02016847

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C17H20N2O4S/c1-12(20)18-16(10-11-24(2,22)23)17(21)19-15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16H,10-11H2,1-2H3,(H,18,20)(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9621 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.95772	SlogP: 1.7177	Reactive groups: 0

Topological Properties
Globularity: 0.0468038	Sterimol/B1: 2.26084	Sterimol/B2: 3.39626	Sterimol/B3: 3.86714
Sterimol/B4: 8.8488	Sterimol/L: 15.5677

Surface and Volume Properties
Accessible surface: 596.806	Positive charged surface: 323.802	Negative charged surface: 261.959	Volume: 316.875
Hydrophobic surface: 466.125	Hydrophilic surface: 130.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.