MMsINC Database Search


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MMsINC code: MMs03907509

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(NC(CC)c1ccccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H19NO3S/c1-3-17(15-7-5-4-6-8-15)18-22(20,21)16-11-9-14(10-12-16)13(2)19/h4-12,17-18H,3H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6953 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.83201	SlogP: 3.4143	Reactive groups: 0

Topological Properties
Globularity: 0.130735	Sterimol/B1: 2.52976	Sterimol/B2: 2.78473	Sterimol/B3: 6.14342
Sterimol/B4: 6.57735	Sterimol/L: 15.6068

Surface and Volume Properties
Accessible surface: 539.116	Positive charged surface: 288.034	Negative charged surface: 251.082	Volume: 301.875
Hydrophobic surface: 413.173	Hydrophilic surface: 125.943

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