MMsINC Database Search


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MMsINC code: MMs01306629

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)N(C)c1ccccc1

InChI:

InChI=1/C17H20N2O3S2/c1-18(15-6-3-2-4-7-15)17(20)14-9-11-19(12-10-14)24(21,22)16-8-5-13-23-16/h2-8,13-14H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5659 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -3.46275	SlogP: 2.8118	Reactive groups: 0

Topological Properties
Globularity: 0.0554992	Sterimol/B1: 2.15799	Sterimol/B2: 2.30292	Sterimol/B3: 5.39946
Sterimol/B4: 5.52553	Sterimol/L: 18.7931

Surface and Volume Properties
Accessible surface: 588.398	Positive charged surface: 327.861	Negative charged surface: 260.537	Volume: 326.5
Hydrophobic surface: 510.771	Hydrophilic surface: 77.627

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.