MMsINC Database Search


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MMsINC code: MMs02682379

Type: Neutral
Formula: C₁₆H₁₇NO₃S₂

SMILES:

s1cccc1CNC(=O)C1(S(=O)(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C16H17NO3S2/c1-12-4-6-14(7-5-12)22(19,20)16(8-9-16)15(18)17-11-13-3-2-10-21-13/h2-7,10H,8-9,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5334 kcal/mol

Physical Properties
Molecular Weight: 335.448 g/mol	logS: -4.29901	SlogP: 2.94562	Reactive groups: 0

Topological Properties
Globularity: 0.0705695	Sterimol/B1: 2.9811	Sterimol/B2: 3.30071	Sterimol/B3: 4.75486
Sterimol/B4: 6.73057	Sterimol/L: 15.9645

Surface and Volume Properties
Accessible surface: 564.431	Positive charged surface: 276.501	Negative charged surface: 287.93	Volume: 301.875
Hydrophobic surface: 440.037	Hydrophilic surface: 124.394

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.