MMsINC Database Search


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MMsINC code: MMs02292636

Type: Neutral
Formula: C₁₅H₁₃N₃O₃S

SMILES:

S(C)C1(c2c(NC1=O)cccc2[N+](=O)[O-])Cc1ncccc1

InChI:

InChI=1/C15H13N3O3S/c1-22-15(9-10-5-2-3-8-16-10)13-11(17-14(15)19)6-4-7-12(13)18(20)21/h2-8H,9H2,1H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3661 kcal/mol

Physical Properties
Molecular Weight: 315.353 g/mol	logS: -4.21563	SlogP: 3.05437	Reactive groups: 0

Topological Properties
Globularity: 0.505553	Sterimol/B1: 4.20622	Sterimol/B2: 4.56997	Sterimol/B3: 4.7228
Sterimol/B4: 5.42711	Sterimol/L: 11.8218

Surface and Volume Properties
Accessible surface: 474.536	Positive charged surface: 246.855	Negative charged surface: 227.68	Volume: 271.375
Hydrophobic surface: 335.534	Hydrophilic surface: 139.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.