MMsINC Database Search


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MMsINC code: MMs03098087

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C20H25N3O4S/c1-16(2)15-17-3-9-20(10-4-17)28(26,27)22-13-11-21(12-14-22)18-5-7-19(8-6-18)23(24)25/h3-10,16H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.199 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -5.97884	SlogP: 3.30417	Reactive groups: 0

Topological Properties
Globularity: 0.0317972	Sterimol/B1: 2.50229	Sterimol/B2: 3.64457	Sterimol/B3: 4.37757
Sterimol/B4: 4.99711	Sterimol/L: 21.8806

Surface and Volume Properties
Accessible surface: 655.825	Positive charged surface: 375.218	Negative charged surface: 280.607	Volume: 370.75
Hydrophobic surface: 468.16	Hydrophilic surface: 187.665

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.