MMsINC Database Search


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MMsINC code: MMs03959946

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S₂

SMILES:

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

InChI:

InChI=1/C18H19N3O2S2/c1-25-17-8-2-14(3-9-17)18(24)20-12-10-19(11-13-20)15-4-6-16(7-5-15)21(22)23/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.648 kcal/mol

Physical Properties
Molecular Weight: 373.501 g/mol	logS: -6.57914	SlogP: 3.8144	Reactive groups: 0

Topological Properties
Globularity: 0.0570511	Sterimol/B1: 2.20454	Sterimol/B2: 3.64728	Sterimol/B3: 4.14079
Sterimol/B4: 8.56246	Sterimol/L: 18.4317

Surface and Volume Properties
Accessible surface: 608.081	Positive charged surface: 297.502	Negative charged surface: 310.578	Volume: 338.875
Hydrophobic surface: 412.506	Hydrophilic surface: 195.575

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.