MMsINC Database Search


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MMsINC code: MMs00898637

Type: Neutral
Formula: C₁₉H₂₇N₃O₃S

SMILES:

S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)N1CCCCCC1)(C)C

InChI:

InChI=1/C19H27N3O3S/c1-19(2,14-18(23)22-11-7-3-4-8-12-22)13-17-20-15-9-5-6-10-16(15)26(24,25)21-17/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6076 kcal/mol

Physical Properties
Molecular Weight: 377.509 g/mol	logS: -4.10174	SlogP: 3.2175	Reactive groups: 0

Topological Properties
Globularity: 0.0562012	Sterimol/B1: 2.67117	Sterimol/B2: 4.57266	Sterimol/B3: 4.71683
Sterimol/B4: 4.8702	Sterimol/L: 17.0331

Surface and Volume Properties
Accessible surface: 601.379	Positive charged surface: 386.521	Negative charged surface: 214.858	Volume: 353.625
Hydrophobic surface: 463.276	Hydrophilic surface: 138.103

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.