MMsINC Database Search


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MMsINC code: MMs02609347

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1ccccc1-c1cn(nc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H18N4O3S/c1-13-7-9-15(10-8-13)26(24,25)21-18(23)20-17-6-4-3-5-16(17)14-11-19-22(2)12-14/h3-12H,1-2H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1203 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -4.70549	SlogP: 3.26512	Reactive groups: 0

Topological Properties
Globularity: 0.0736657	Sterimol/B1: 2.53924	Sterimol/B2: 5.22169	Sterimol/B3: 6.05327
Sterimol/B4: 6.33433	Sterimol/L: 17.5591

Surface and Volume Properties
Accessible surface: 618.133	Positive charged surface: 365.871	Negative charged surface: 252.261	Volume: 332.5
Hydrophobic surface: 478.878	Hydrophilic surface: 139.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.