MMsINC Database Search


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MMsINC code: MMs01305953

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S₂

SMILES:

S1N(C(=O)c2c1cccc2)c1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C17H18N2O3S2/c1-3-18(4-2)24(21,22)14-11-9-13(10-12-14)19-17(20)15-7-5-6-8-16(15)23-19/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1489 kcal/mol

Physical Properties
Molecular Weight: 362.474 g/mol	logS: -5.09902	SlogP: 3.3846	Reactive groups: 0

Topological Properties
Globularity: 0.0547038	Sterimol/B1: 2.23614	Sterimol/B2: 2.44087	Sterimol/B3: 5.55344
Sterimol/B4: 5.60469	Sterimol/L: 17.7897

Surface and Volume Properties
Accessible surface: 575.393	Positive charged surface: 305.635	Negative charged surface: 269.758	Volume: 323.375
Hydrophobic surface: 450.168	Hydrophilic surface: 125.225

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.