MMsINC Database Search


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MMsINC code: MMs02796992

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1ccc(S(=O)(=O)NC2CC2)cc1

InChI:

InChI=1/C19H23N3O4S2/c23-27(24,20-16-6-7-16)18-8-10-19(11-9-18)28(25,26)22-14-12-21(13-15-22)17-4-2-1-3-5-17/h1-5,8-11,16,20H,6-7,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.434 kcal/mol

Physical Properties
Molecular Weight: 421.542 g/mol	logS: -3.55939	SlogP: 1.6382	Reactive groups: 0

Topological Properties
Globularity: 0.037403	Sterimol/B1: 3.59214	Sterimol/B2: 4.15938	Sterimol/B3: 4.53098
Sterimol/B4: 4.75206	Sterimol/L: 21.1478

Surface and Volume Properties
Accessible surface: 663.067	Positive charged surface: 373.499	Negative charged surface: 289.567	Volume: 371.375
Hydrophobic surface: 471.917	Hydrophilic surface: 191.15

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.