MMsINC Database Search


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MMsINC code: MMs00398235

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S₂

SMILES:

s1cccc1CNCC(=O)N1CCN(S(=O)(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C18H23N3O3S2/c1-15-4-6-17(7-5-15)26(23,24)21-10-8-20(9-11-21)18(22)14-19-13-16-3-2-12-25-16/h2-7,12,19H,8-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7116 kcal/mol

Physical Properties
Molecular Weight: 393.532 g/mol	logS: -3.32929	SlogP: 1.94562	Reactive groups: 0

Topological Properties
Globularity: 0.0594808	Sterimol/B1: 2.34031	Sterimol/B2: 3.26533	Sterimol/B3: 4.1487
Sterimol/B4: 7.30581	Sterimol/L: 20.7341

Surface and Volume Properties
Accessible surface: 659.464	Positive charged surface: 386.217	Negative charged surface: 273.247	Volume: 359.375
Hydrophobic surface: 552.167	Hydrophilic surface: 107.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.