MMsINC Database Search


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MMsINC code: MMs00765528

Type: Neutral
Formula: C₁₉H₂₂N₄O₂S

SMILES:

S=C(N1CCN(CC1)c1ccccc1[N+](=O)[O-])c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H22N4O2S/c1-20(2)16-9-7-15(8-10-16)19(26)22-13-11-21(12-14-22)17-5-3-4-6-18(17)23(24)25/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.678 kcal/mol

Physical Properties
Molecular Weight: 370.477 g/mol	logS: -5.48515	SlogP: 3.1585	Reactive groups: 0

Topological Properties
Globularity: 0.101169	Sterimol/B1: 3.57195	Sterimol/B2: 3.88187	Sterimol/B3: 5.693
Sterimol/B4: 6.61114	Sterimol/L: 17.2371

Surface and Volume Properties
Accessible surface: 610.549	Positive charged surface: 381.506	Negative charged surface: 229.043	Volume: 350
Hydrophobic surface: 475.444	Hydrophilic surface: 135.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.