MMsINC Database Search


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MMsINC code: MMs01621507

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S(CC(=O)NC1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H18N2O3S/c17-14(15-11-4-2-1-3-5-11)10-20-13-8-6-12(7-9-13)16(18)19/h6-9,11H,1-5,10H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9182 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -4.84022	SlogP: 3.1358	Reactive groups: 0

Topological Properties
Globularity: 0.0301076	Sterimol/B1: 2.89973	Sterimol/B2: 3.04884	Sterimol/B3: 3.50622
Sterimol/B4: 4.86004	Sterimol/L: 18.5359

Surface and Volume Properties
Accessible surface: 533.979	Positive charged surface: 303.11	Negative charged surface: 230.87	Volume: 271.375
Hydrophobic surface: 376.816	Hydrophilic surface: 157.163

Pharmacophoric Properties
Hydrogen bond donors: 1	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.