MMsINC Database Search


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MMsINC code: MMs00395163

Type: Neutral
Formula: C₁₈H₂₀N₄O₄S

SMILES:

S=C(NCc1occc1)N1CCC(NC(=O)c2cc([N+](=O)[O-])ccc2)CC1

InChI:

InChI=1/C18H20N4O4S/c23-17(13-3-1-4-15(11-13)22(24)25)20-14-6-8-21(9-7-14)18(27)19-12-16-5-2-10-26-16/h1-5,10-11,14H,6-9,12H2,(H,19,27)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7982 kcal/mol

Physical Properties
Molecular Weight: 388.448 g/mol	logS: -5.75447	SlogP: 2.7231	Reactive groups: 0

Topological Properties
Globularity: 0.057493	Sterimol/B1: 2.4729	Sterimol/B2: 5.12657	Sterimol/B3: 5.37769
Sterimol/B4: 5.59849	Sterimol/L: 19.83

Surface and Volume Properties
Accessible surface: 656.6	Positive charged surface: 334.44	Negative charged surface: 322.16	Volume: 347.125
Hydrophobic surface: 455.805	Hydrophilic surface: 200.795

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