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MMsINC code: MMs01672841

Type: Ionized
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CC[NH2+]C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21N2O2S/c22-26(24,25)20-13-11-17(12-14-20)15-16-23-21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,21,23H,15-16H2,(H-,22,24,25)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9602 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -4.94926	SlogP: 2.64917	Reactive groups: 0

Topological Properties
Globularity: 0.0897506	Sterimol/B1: 2.097	Sterimol/B2: 3.66151	Sterimol/B3: 3.88574
Sterimol/B4: 8.85571	Sterimol/L: 18.5383

Surface and Volume Properties
Accessible surface: 657.865	Positive charged surface: 339.624	Negative charged surface: 318.241	Volume: 358.125
Hydrophobic surface: 536.737	Hydrophilic surface: 121.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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

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Parent related molecule:

MMs01672840
ENAMINE-ZINC06553053