MMsINC Database Search


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MMsINC code: MMs03726006

Type: Neutral
Formula: C₂₀H₃₁N₃O₄S

SMILES:

S(C(C(C)C)C(=O)N(C(C)C)C(C)C)CC(=O)Nc1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C20H31N3O4S/c1-12(2)19(20(25)22(13(3)4)14(5)6)28-11-18(24)21-16-9-8-15(7)10-17(16)23(26)27/h8-10,12-14,19H,11H2,1-7H3,(H,21,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.895 kcal/mol

Physical Properties
Molecular Weight: 409.551 g/mol	logS: -5.94917	SlogP: 4.24492	Reactive groups: 0

Topological Properties
Globularity: 0.0882728	Sterimol/B1: 2.84117	Sterimol/B2: 3.62116	Sterimol/B3: 6.43491
Sterimol/B4: 6.66818	Sterimol/L: 19.1434

Surface and Volume Properties
Accessible surface: 681.401	Positive charged surface: 396.963	Negative charged surface: 284.438	Volume: 394.625
Hydrophobic surface: 446.017	Hydrophilic surface: 235.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.