MMsINC Database Search


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MMsINC code: MMs02970187

Type: Ionized
Formula: C₁₉H₂₇N₄O₃S+

SMILES:

S(=O)(=O)(NCC([NH+]1CCN(CC1)c1ccc(OC)cc1)c1cccnc1)C

InChI:

InChI=1/C19H26N4O3S/c1-26-18-7-5-17(6-8-18)22-10-12-23(13-11-22)19(15-21-27(2,24)25)16-4-3-9-20-14-16/h3-9,14,19,21H,10-13,15H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.36 kcal/mol

Physical Properties
Molecular Weight: 391.516 g/mol	logS: -1.70323	SlogP: 0.1811	Reactive groups: 0

Topological Properties
Globularity: 0.0487304	Sterimol/B1: 3.24409	Sterimol/B2: 4.03257	Sterimol/B3: 5.55475
Sterimol/B4: 6.12094	Sterimol/L: 19.3111

Surface and Volume Properties
Accessible surface: 657.788	Positive charged surface: 469.999	Negative charged surface: 187.789	Volume: 377.5
Hydrophobic surface: 534.033	Hydrophilic surface: 123.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02970186
PUBCHEM-ZINC02972707