MMsINC Database Search


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MMsINC code: MMs02760380

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1n(nc(c1)-c1ccccc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5518 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -4.98555	SlogP: 3.26512	Reactive groups: 0

Topological Properties
Globularity: 0.0930833	Sterimol/B1: 2.44302	Sterimol/B2: 2.51323	Sterimol/B3: 6.39092
Sterimol/B4: 8.98277	Sterimol/L: 15.6979

Surface and Volume Properties
Accessible surface: 625.601	Positive charged surface: 349.944	Negative charged surface: 275.657	Volume: 332.5
Hydrophobic surface: 492.976	Hydrophilic surface: 132.625

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.