MMsINC Database Search


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MMsINC code: MMs02322126

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N=[N+]([O-])c1ccc(N(C)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C15H17N3O3S/c1-12-4-10-15(11-5-12)22(20,21)16-18(19)14-8-6-13(7-9-14)17(2)3/h4-11H,1-3H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7934 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -4.23539	SlogP: 3.04392	Reactive groups: 0

Topological Properties
Globularity: 0.0395521	Sterimol/B1: 2.48514	Sterimol/B2: 3.59765	Sterimol/B3: 3.66584
Sterimol/B4: 7.00879	Sterimol/L: 17.6741

Surface and Volume Properties
Accessible surface: 570.505	Positive charged surface: 323.143	Negative charged surface: 247.361	Volume: 289.375
Hydrophobic surface: 482.818	Hydrophilic surface: 87.687

Pharmacophoric Properties
Hydrogen bond donors: 0	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.