MMsINC Database Search


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MMsINC code: MMs00181372

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N\N=C/1\c2c(N(CC=C)C\1=O)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H17N3O3S/c1-3-12-21-16-7-5-4-6-15(16)17(18(21)22)19-20-25(23,24)14-10-8-13(2)9-11-14/h3-11,20H,1,12H2,2H3/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8216 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -5.02653	SlogP: 2.21022	Reactive groups: 0

Topological Properties
Globularity: 0.0806004	Sterimol/B1: 2.53763	Sterimol/B2: 5.09657	Sterimol/B3: 6.16664
Sterimol/B4: 6.21611	Sterimol/L: 16.6713

Surface and Volume Properties
Accessible surface: 603.439	Positive charged surface: 317.764	Negative charged surface: 285.675	Volume: 324.375
Hydrophobic surface: 430.655	Hydrophilic surface: 172.784

Pharmacophoric Properties
Hydrogen bond donors: 1	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.