MMsINC Database Search


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MMsINC code: MMs01532683

Type: Neutral
Formula: C₁₉H₂₂N₄O₂S

SMILES:

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

InChI:

InChI=1/C19H22N4O2S/c1-20(2)16-5-3-15(4-6-16)19(26)22-13-11-21(12-14-22)17-7-9-18(10-8-17)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)=207.543 kcal/mol

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

Topological Properties
Globularity: 0.0631745	Sterimol/B1: 2.38399	Sterimol/B2: 4.03419	Sterimol/B3: 5.07515
Sterimol/B4: 6.9913	Sterimol/L: 18.8458

Surface and Volume Properties
Accessible surface: 622.116	Positive charged surface: 378.357	Negative charged surface: 243.759	Volume: 348.875
Hydrophobic surface: 469.392	Hydrophilic surface: 152.724

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.