MMsINC Database Search


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MMsINC code: MMs03097585

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₄S

SMILES:

Clc1cc([N+](=O)[O-])c(N2CC(N(S(=O)(=O)c3ccc(cc3)C)CC2)C)cc1

InChI:

InChI=1/C18H20ClN3O4S/c1-13-3-6-16(7-4-13)27(25,26)21-10-9-20(12-14(21)2)17-8-5-15(19)11-18(17)22(23)24/h3-8,11,14H,9-10,12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.179 kcal/mol

Physical Properties
Molecular Weight: 409.894 g/mol	logS: -5.49468	SlogP: 3.45602	Reactive groups: 0

Topological Properties
Globularity: 0.0940937	Sterimol/B1: 3.13314	Sterimol/B2: 4.01662	Sterimol/B3: 5.22097
Sterimol/B4: 5.60888	Sterimol/L: 19.2406

Surface and Volume Properties
Accessible surface: 606.714	Positive charged surface: 294.645	Negative charged surface: 312.069	Volume: 351.375
Hydrophobic surface: 472.904	Hydrophilic surface: 133.81

Pharmacophoric Properties
Hydrogen bond donors: 0	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.