MMsINC Database Search


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MMsINC code: MMs03083409

Type: Neutral
Formula: C₂₅H₃₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1c(cc(cc1C(C)C)C
(C)C)C(C)C

InChI:

InChI=1/C25H35N3O4S/c1-17(2)20-15-23(18(3)4)25(24(16-20)19(5)6)33(31,32)27-13-11-26(12-14-27)21-7-9-22(10-8-21)28(29)30/h7-10,15-19H,11-14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=221.869 kcal/mol

Physical Properties
Molecular Weight: 473.638 g/mol	logS: -7.84544	SlogP: 5.4759	Reactive groups: 0

Topological Properties
Globularity: 0.346382	Sterimol/B1: 3.04486	Sterimol/B2: 3.2693	Sterimol/B3: 7.37602
Sterimol/B4: 8.36884	Sterimol/L: 16.5176

Surface and Volume Properties
Accessible surface: 716.472	Positive charged surface: 430.682	Negative charged surface: 285.791	Volume: 452.5
Hydrophobic surface: 485.666	Hydrophilic surface: 230.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.