MMsINC Database Search


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MMsINC code: MMs01692640

Type: Neutral
Formula: C₁₈H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H20N4O3S/c1-22(2)26(24,25)14-9-7-13(8-10-14)18(23)19-12-11-17-20-15-5-3-4-6-16(15)21-17/h3-10H,11-12H2,1-2H3,(H,19,23)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7634 kcal/mol

Physical Properties
Molecular Weight: 372.449 g/mol	logS: -3.52546	SlogP: 1.78567	Reactive groups: 0

Topological Properties
Globularity: 0.0341355	Sterimol/B1: 2.14343	Sterimol/B2: 2.45307	Sterimol/B3: 5.197
Sterimol/B4: 5.27395	Sterimol/L: 20.9271

Surface and Volume Properties
Accessible surface: 639.938	Positive charged surface: 413.372	Negative charged surface: 226.566	Volume: 340.75
Hydrophobic surface: 499.202	Hydrophilic surface: 140.736

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.