MMsINC Database Search


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MMsINC code: MMs01270208

Type: Neutral
Formula: C₂₃H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)\C=C\c1cc([N+](=O)[O-])ccc1)c1c(C)c
(cc(C)c1C)C

InChI:

InChI=1/C23H27N3O5S/c1-16-14-17(2)19(4)23(18(16)3)32(30,31)25-12-10-24(11-13-25)22(27)9-8-20-6-5-7-21(15-20)26(28)29/h5-9,14-15H,10-13H2,1-4H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.613 kcal/mol

Physical Properties
Molecular Weight: 457.551 g/mol	logS: -5.84659	SlogP: 3.37478	Reactive groups: 0

Topological Properties
Globularity: 0.0645161	Sterimol/B1: 2.00285	Sterimol/B2: 3.65348	Sterimol/B3: 5.22819
Sterimol/B4: 8.45886	Sterimol/L: 20.7198

Surface and Volume Properties
Accessible surface: 708.129	Positive charged surface: 374.198	Negative charged surface: 333.931	Volume: 418
Hydrophobic surface: 551.088	Hydrophilic surface: 157.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.