MMsINC Database Search


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MMsINC code: MMs01581101

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S₂

SMILES:

s1c2c(nc1\C=C\C(=O)NNS(=O)(=O)c1ccc(OCC)cc1)cccc2

InChI:

InChI=1/C18H17N3O4S2/c1-2-25-13-7-9-14(10-8-13)27(23,24)21-20-17(22)11-12-18-19-15-5-3-4-6-16(15)26-18/h3-12,21H,2H2,1H3,(H,20,22)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2515 kcal/mol

Physical Properties
Molecular Weight: 403.483 g/mol	logS: -4.95823	SlogP: 2.7179	Reactive groups: 0

Topological Properties
Globularity: 0.0188272	Sterimol/B1: 2.38627	Sterimol/B2: 2.85299	Sterimol/B3: 3.99189
Sterimol/B4: 10.1606	Sterimol/L: 19.5442

Surface and Volume Properties
Accessible surface: 672.897	Positive charged surface: 341.879	Negative charged surface: 331.019	Volume: 351.625
Hydrophobic surface: 479.715	Hydrophilic surface: 193.182

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.