MMsINC Database Search


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MMsINC code: MMs00316387

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1C)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O4S/c1-14-3-9-18(10-4-14)26(24,25)20-12-11-19(13-15(20)2)16-5-7-17(8-6-16)21(22)23/h3-10,15H,11-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.285 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.76039	SlogP: 2.80262	Reactive groups: 0

Topological Properties
Globularity: 0.0483614	Sterimol/B1: 2.17078	Sterimol/B2: 3.52842	Sterimol/B3: 4.74453
Sterimol/B4: 5.79402	Sterimol/L: 19.4363

Surface and Volume Properties
Accessible surface: 588.633	Positive charged surface: 311.942	Negative charged surface: 276.691	Volume: 334.25
Hydrophobic surface: 436.878	Hydrophilic surface: 151.755

Pharmacophoric Properties
Hydrogen bond donors: 0	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.