MMsINC Database Search


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MMsINC code: MMs00501395

Type: Ionized
Formula: C₁₇H₂₁N₂O₂S+

SMILES:

S(=O)(=O)(NCC1[NH2+]CCc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-17-16-5-3-2-4-14(16)10-11-18-17/h2-9,17-19H,10-12H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6622 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -3.3911	SlogP: 1.22959	Reactive groups: 0

Topological Properties
Globularity: 0.15669	Sterimol/B1: 3.29741	Sterimol/B2: 3.66342	Sterimol/B3: 4.48522
Sterimol/B4: 7.33934	Sterimol/L: 13.674

Surface and Volume Properties
Accessible surface: 546.591	Positive charged surface: 343.23	Negative charged surface: 203.361	Volume: 305.75
Hydrophobic surface: 455.218	Hydrophilic surface: 91.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00501394
CHEMBLOCK-ZINC00140350