MMsINC Database Search


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MMsINC code: MMs01669687

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(c1ccc(cc1[N+](=O)[O-])C(=O)NCC1OCCC1)c1ccccc1

InChI:

InChI=1/C18H18N2O4S/c21-18(19-12-14-5-4-10-24-14)13-8-9-17(16(11-13)20(22)23)25-15-6-2-1-3-7-15/h1-3,6-9,11,14H,4-5,10,12H2,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5814 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -5.86152	SlogP: 3.6548	Reactive groups: 0

Topological Properties
Globularity: 0.0491588	Sterimol/B1: 2.55549	Sterimol/B2: 3.59308	Sterimol/B3: 3.70706
Sterimol/B4: 10.0124	Sterimol/L: 15.9808

Surface and Volume Properties
Accessible surface: 609.882	Positive charged surface: 352.256	Negative charged surface: 257.626	Volume: 322.75
Hydrophobic surface: 463.422	Hydrophilic surface: 146.46

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.