MMsINC Database Search


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MMsINC code: MMs01421568

Type: Neutral
Formula: C₁₈H₂₀N₄O₃S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C18H20N4O3S2/c1-12-4-9-15-16(10-12)21-18(20-15)26-11-17(23)19-13-5-7-14(8-6-13)27(24,25)22(2)3/h4-10H,11H2,1-3H3,(H,19,23)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1504 kcal/mol

Physical Properties
Molecular Weight: 404.515 g/mol	logS: -5.81163	SlogP: 2.85242	Reactive groups: 0

Topological Properties
Globularity: 0.0191497	Sterimol/B1: 2.25018	Sterimol/B2: 3.17136	Sterimol/B3: 4.35584
Sterimol/B4: 6.34745	Sterimol/L: 21.7744

Surface and Volume Properties
Accessible surface: 673.713	Positive charged surface: 421.358	Negative charged surface: 252.355	Volume: 360.5
Hydrophobic surface: 486.289	Hydrophilic surface: 187.424

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.