MMsINC Database Search


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MMsINC code: MMs01635265

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(CCCNc1ccc(cc1[N+](=O)[O-])C(=O)N)c1ccccc1

InChI:

InChI=1/C16H17N3O3S/c17-16(20)12-7-8-14(15(11-12)19(21)22)18-9-4-10-23-13-5-2-1-3-6-13/h1-3,5-8,11,18H,4,9-10H2,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5237 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -5.2412	SlogP: 3.288	Reactive groups: 0

Topological Properties
Globularity: 0.00619461	Sterimol/B1: 2.46603	Sterimol/B2: 2.53749	Sterimol/B3: 3.0907
Sterimol/B4: 6.80653	Sterimol/L: 19.193

Surface and Volume Properties
Accessible surface: 584.628	Positive charged surface: 301.603	Negative charged surface: 283.026	Volume: 303.5
Hydrophobic surface: 363.632	Hydrophilic surface: 220.996

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