MMsINC Database Search


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MMsINC code: MMs00783925

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

s1cc(cc1C)C(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H17N3O3S/c1-12-10-13(11-23-12)16(20)18-8-6-17(7-9-18)14-2-4-15(5-3-14)19(21)22/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.321 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -4.05298	SlogP: 2.92712	Reactive groups: 0

Topological Properties
Globularity: 0.0615351	Sterimol/B1: 2.3996	Sterimol/B2: 2.67929	Sterimol/B3: 4.89447
Sterimol/B4: 6.9832	Sterimol/L: 17.1934

Surface and Volume Properties
Accessible surface: 549.132	Positive charged surface: 283.039	Negative charged surface: 266.093	Volume: 297.875
Hydrophobic surface: 421.547	Hydrophilic surface: 127.585

Pharmacophoric Properties
Hydrogen bond donors: 0	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.