MMsINC Database Search


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MMsINC code: MMs01487016

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NNC(=O)Cc1ccccc1

InChI:

InChI=1/C19H21N3O4S/c23-18(14-15-6-2-1-3-7-15)20-21-19(24)16-8-10-17(11-9-16)27(25,26)22-12-4-5-13-22/h1-3,6-11H,4-5,12-14H2,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2358 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -4.11081	SlogP: 1.47477	Reactive groups: 0

Topological Properties
Globularity: 0.0495972	Sterimol/B1: 2.74742	Sterimol/B2: 4.12266	Sterimol/B3: 4.26207
Sterimol/B4: 6.68026	Sterimol/L: 19.2885

Surface and Volume Properties
Accessible surface: 659.164	Positive charged surface: 389.713	Negative charged surface: 269.451	Volume: 352
Hydrophobic surface: 503.371	Hydrophilic surface: 155.793

Pharmacophoric Properties
Hydrogen bond donors: 2	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.