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MMsINC code: MMs03039316

Type: Ionized
Formula: C₁₉H₂₅N₂O₃S+

SMILES:

S(=O)(=O)(Cc1ccccc1)c1ccc(cc1)C(O)CN1CC[NH2+]CC1

InChI:

InChI=1/C19H24N2O3S/c22-19(14-21-12-10-20-11-13-21)17-6-8-18(9-7-17)25(23,24)15-16-4-2-1-3-5-16/h1-9,19-20,22H,10-15H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.334 kcal/mol

Physical Properties
Molecular Weight: 361.486 g/mol	logS: -2.85377	SlogP: 0.9348	Reactive groups: 0

Topological Properties
Globularity: 0.0529015	Sterimol/B1: 2.8245	Sterimol/B2: 3.31268	Sterimol/B3: 4.4462
Sterimol/B4: 4.88992	Sterimol/L: 20.4964

Surface and Volume Properties
Accessible surface: 638.975	Positive charged surface: 431.981	Negative charged surface: 206.995	Volume: 349.75
Hydrophobic surface: 498.51	Hydrophilic surface: 140.465

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

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Parent related molecule:

MMs03039315
PUBCHEM-ZINC03677254