MMsINC Database Search


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MMsINC code: MMs00920820

Type: Neutral
Formula: C₁₈H₂₇N₃O₃S

SMILES:

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

InChI:

InChI=1/C18H27N3O3S/c1-13(2)9-10-19-17(22)12-18(3,4)11-16-20-14-7-5-6-8-15(14)25(23,24)21-16/h5-8,13H,9-12H2,1-4H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.712 kcal/mol

Physical Properties
Molecular Weight: 365.498 g/mol	logS: -4.81123	SlogP: 2.9772	Reactive groups: 0

Topological Properties
Globularity: 0.0327212	Sterimol/B1: 2.99966	Sterimol/B2: 4.16803	Sterimol/B3: 4.19652
Sterimol/B4: 5.49509	Sterimol/L: 19.315

Surface and Volume Properties
Accessible surface: 621.555	Positive charged surface: 396.417	Negative charged surface: 225.138	Volume: 346.375
Hydrophobic surface: 423.716	Hydrophilic surface: 197.839

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.