MMsINC Database Search


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MMsINC code: MMs01336602

Type: Ionized
Formula: C₁₉H₂₈N₃O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CCn1c(ccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H27N3O2S/c1-16-4-8-19(9-5-16)25(23,24)21-13-10-20(11-14-21)12-15-22-17(2)6-7-18(22)3/h4-9H,10-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6841 kcal/mol

Physical Properties
Molecular Weight: 362.518 g/mol	logS: -2.55305	SlogP: 1.26916	Reactive groups: 0

Topological Properties
Globularity: 0.087935	Sterimol/B1: 2.92283	Sterimol/B2: 2.93487	Sterimol/B3: 5.35731
Sterimol/B4: 7.42623	Sterimol/L: 18.3604

Surface and Volume Properties
Accessible surface: 638.208	Positive charged surface: 408.808	Negative charged surface: 229.4	Volume: 365.625
Hydrophobic surface: 542.497	Hydrophilic surface: 95.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01336601
ENAMINE-ZINC03260728