MMsINC Database Search


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MMsINC code: MMs01895667

Type: Neutral
Formula: C₂₁H₁₅N₃O₄S

SMILES:

S1\C(=C/c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)\C(=O)N=C1NCc1ccccc
1

InChI:

InChI=1/C21H15N3O4S/c25-20-19(29-21(23-20)22-13-14-5-2-1-3-6-14)12-17-9-10-18(28-17)15-7-4-8-16(11-15)24(26)27/h1-12H,13H2,(H,22,23,25)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0939 kcal/mol

Physical Properties
Molecular Weight: 405.434 g/mol	logS: -7.89031	SlogP: 4.8813	Reactive groups: 0

Topological Properties
Globularity: 0.0221994	Sterimol/B1: 3.57398	Sterimol/B2: 3.72089	Sterimol/B3: 5.99899
Sterimol/B4: 6.65448	Sterimol/L: 20.085

Surface and Volume Properties
Accessible surface: 665.442	Positive charged surface: 321.008	Negative charged surface: 344.435	Volume: 359
Hydrophobic surface: 471.018	Hydrophilic surface: 194.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.