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MMsINC code: MMs02626856

Type: Ionized
Formula: C₁₆H₂₂N₃O₂S+

SMILES:

S(=O)(=O)(N1CCC[NH2+]CC1C)c1c2c(ccc1)cncc2C

InChI:

InChI=1/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7195 kcal/mol

Physical Properties
Molecular Weight: 320.437 g/mol	logS: -2.49902	SlogP: 0.88952	Reactive groups: 0

Topological Properties
Globularity: 0.204116	Sterimol/B1: 2.31962	Sterimol/B2: 3.68074	Sterimol/B3: 4.76431
Sterimol/B4: 7.86559	Sterimol/L: 12.8541

Surface and Volume Properties
Accessible surface: 503.488	Positive charged surface: 379.768	Negative charged surface: 117.753	Volume: 304
Hydrophobic surface: 409.565	Hydrophilic surface: 93.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02626855
PUBCHEM-ZINC00022706