MMsINC Database Search


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MMsINC code: MMs01289870

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(=O)(=O)(N\N=C\c1c(nn(c1O)-c1ccccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H18N4O3S/c1-13-8-10-16(11-9-13)26(24,25)21-19-12-17-14(2)20-22(18(17)23)15-6-4-3-5-7-15/h3-12,21,23H,1-2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.22 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -4.40317	SlogP: 2.50714	Reactive groups: 0

Topological Properties
Globularity: 0.0883895	Sterimol/B1: 2.58165	Sterimol/B2: 2.62503	Sterimol/B3: 6.17475
Sterimol/B4: 9.03996	Sterimol/L: 15.5853

Surface and Volume Properties
Accessible surface: 627.998	Positive charged surface: 339.749	Negative charged surface: 288.249	Volume: 336.625
Hydrophobic surface: 488.673	Hydrophilic surface: 139.325

Pharmacophoric Properties
Hydrogen bond donors: 2	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.