MMsINC Database Search


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MMsINC code: MMs01619925

Type: Neutral
Formula: C₁₈H₁₆N₄O₄S

SMILES:

S(C#N)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(N3CCOCC3)cc2)cc1

InChI:

InChI=1/C18H16N4O4S/c19-12-27-15-4-2-14(3-5-15)20-18(23)13-1-6-16(17(11-13)22(24)25)21-7-9-26-10-8-21/h1-6,11H,7-10H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.26 kcal/mol

Physical Properties
Molecular Weight: 384.416 g/mol	logS: -5.81872	SlogP: 3.25688	Reactive groups: 0

Topological Properties
Globularity: 0.0364512	Sterimol/B1: 3.22814	Sterimol/B2: 4.06314	Sterimol/B3: 4.38319
Sterimol/B4: 5.16355	Sterimol/L: 19.3108

Surface and Volume Properties
Accessible surface: 607.946	Positive charged surface: 329.869	Negative charged surface: 278.077	Volume: 336
Hydrophobic surface: 407.314	Hydrophilic surface: 200.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.