MMsINC Database Search


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MMsINC code: MMs01517429

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H15NO3S/c1-12(18)13-6-8-15(9-7-13)21(19,20)17-11-10-14-4-2-3-5-16(14)17/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8568 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -3.61844	SlogP: 2.64057	Reactive groups: 0

Topological Properties
Globularity: 0.121025	Sterimol/B1: 2.49256	Sterimol/B2: 4.41418	Sterimol/B3: 4.76456
Sterimol/B4: 5.6488	Sterimol/L: 14.3605

Surface and Volume Properties
Accessible surface: 505.641	Positive charged surface: 271.499	Negative charged surface: 234.142	Volume: 273.125
Hydrophobic surface: 409.525	Hydrophilic surface: 96.116

Pharmacophoric Properties
Hydrogen bond donors: 0	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.