MMsINC Database Search


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MMsINC code: MMs01197084

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S₂

SMILES:

S1CCN(C(=O)\C=C\c2ccccc2)C12CCN(S(=O)(=O)C)CC2

InChI:

InChI=1/C17H22N2O3S2/c1-24(21,22)18-11-9-17(10-12-18)19(13-14-23-17)16(20)8-7-15-5-3-2-4-6-15/h2-8H,9-14H2,1H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.793 kcal/mol

Physical Properties
Molecular Weight: 366.506 g/mol	logS: -3.56394	SlogP: 2.0269	Reactive groups: 0

Topological Properties
Globularity: 0.0668138	Sterimol/B1: 3.13621	Sterimol/B2: 3.39653	Sterimol/B3: 3.8489
Sterimol/B4: 8.19581	Sterimol/L: 16.6003

Surface and Volume Properties
Accessible surface: 575.525	Positive charged surface: 334.16	Negative charged surface: 241.364	Volume: 331.375
Hydrophobic surface: 469.574	Hydrophilic surface: 105.951

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.