MMsINC Database Search


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MMsINC code: MMs01190646

Type: Ionized
Formula: C₂₂H₃₃N₂O₄S+

SMILES:

S(Oc1cc(N(CC)CC)ccc1C[NH2+]C(CC)C)(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H32N2O4S/c1-6-17(4)23-16-18-9-10-19(24(7-2)8-3)15-22(18)28-29(25,26)21-13-11-20(27-5)12-14-21/h9-15,17,23H,6-8,16H2,1-5H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4633 kcal/mol

Physical Properties
Molecular Weight: 421.582 g/mol	logS: -4.68672	SlogP: 3.4374	Reactive groups: 0

Topological Properties
Globularity: 0.0868538	Sterimol/B1: 2.69243	Sterimol/B2: 4.91202	Sterimol/B3: 6.09312
Sterimol/B4: 6.74207	Sterimol/L: 17.2707

Surface and Volume Properties
Accessible surface: 683.043	Positive charged surface: 481.902	Negative charged surface: 201.141	Volume: 425.5
Hydrophobic surface: 535.927	Hydrophilic surface: 147.116

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01190645
COMGENEX-ZINC06709728