MMsINC Database Search


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MMsINC code: MMs02554251

Type: Neutral
Formula: C₁₅H₁₁N₃O₃S

SMILES:

s1c2cc(\N=C\c3cc([N+](=O)[O-])ccc3O)ccc2nc1C

InChI:

InChI=1/C15H11N3O3S/c1-9-17-13-4-2-11(7-15(13)22-9)16-8-10-6-12(18(20)21)3-5-14(10)19/h2-8,19H,1H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.923 kcal/mol

Physical Properties
Molecular Weight: 313.337 g/mol	logS: -4.4153	SlogP: 3.96912	Reactive groups: 0

Topological Properties
Globularity: 0.0207312	Sterimol/B1: 2.52037	Sterimol/B2: 3.51386	Sterimol/B3: 4.09184
Sterimol/B4: 4.54489	Sterimol/L: 18.162

Surface and Volume Properties
Accessible surface: 534.188	Positive charged surface: 262.844	Negative charged surface: 271.344	Volume: 272.375
Hydrophobic surface: 377.927	Hydrophilic surface: 156.261

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.