MMsINC Database Search


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MMsINC code: MMs00424242

Type: Neutral
Formula: C₁₅H₂₁N₃O₂S

SMILES:

S(=O)(=O)(NCCn1nc(cc1C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C15H21N3O2S/c1-11-5-6-15(9-12(11)2)21(19,20)16-7-8-18-14(4)10-13(3)17-18/h5-6,9-10,16H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.948 kcal/mol

Physical Properties
Molecular Weight: 307.418 g/mol	logS: -2.92187	SlogP: 2.36168	Reactive groups: 0

Topological Properties
Globularity: 0.119066	Sterimol/B1: 3.11876	Sterimol/B2: 3.37692	Sterimol/B3: 4.47322
Sterimol/B4: 7.53592	Sterimol/L: 14.2745

Surface and Volume Properties
Accessible surface: 578.148	Positive charged surface: 344.019	Negative charged surface: 234.129	Volume: 296.375
Hydrophobic surface: 477.235	Hydrophilic surface: 100.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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.