MMsINC Database Search


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MMsINC code: MMs01351656

Type: Neutral
Formula: C₁₇H₁₄N₃O₂S+

SMILES:

S1CCn2cc([n+](c12)-c1ccccc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H14N3O2S/c21-20(22)15-8-4-5-13(11-15)16-12-18-9-10-23-17(18)19(16)14-6-2-1-3-7-14/h1-8,11-12H,9-10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.062 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -6.53398	SlogP: 3.7121	Reactive groups: 0

Topological Properties
Globularity: 0.0869675	Sterimol/B1: 2.33316	Sterimol/B2: 3.41631	Sterimol/B3: 3.66614
Sterimol/B4: 9.32197	Sterimol/L: 14.4094

Surface and Volume Properties
Accessible surface: 522.028	Positive charged surface: 305.803	Negative charged surface: 216.225	Volume: 292.875
Hydrophobic surface: 376.557	Hydrophilic surface: 145.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.