MMsINC Database Search


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MMsINC code: MMs02089253

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCCC1C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C17H20N2O3S2/c1-12-9-13(2)11-14(10-12)18-17(20)15-5-3-7-19(15)24(21,22)16-6-4-8-23-16/h4,6,8-11,15H,3,5,7H2,1-2H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8182 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -4.7601	SlogP: 3.15674	Reactive groups: 0

Topological Properties
Globularity: 0.127941	Sterimol/B1: 2.93312	Sterimol/B2: 3.79934	Sterimol/B3: 5.15822
Sterimol/B4: 6.82704	Sterimol/L: 16.5136

Surface and Volume Properties
Accessible surface: 607.385	Positive charged surface: 342.173	Negative charged surface: 265.213	Volume: 329.125
Hydrophobic surface: 533.443	Hydrophilic surface: 73.942

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.