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CHEMDIV-ZINC04960047

MMsINC code: MMs00973891

Type: Ionized
Formula: C₁₉H₃₄N₄O₂S+2

SMILES:

s1cccc1C([NH+]1CC[NH+](CC1)CC)C(NC(=O)C(=O)N(CC)CC)C

InChI:

InChI=1/C19H32N4O2S/c1-5-21-10-12-23(13-11-21)17(16-9-8-14-26-16)15(4)20-18(24)19(25)22(6-2)7-3/h8-9,14-15,17H,5-7,10-13H2,1-4H3,(H,20,24)/p+2/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.385 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.573 g/mol	logS: -2.60894	SlogP: -0.9389	Reactive groups: 0

Topological Properties
Globularity: 0.0877988	Sterimol/B1: 2.98615	Sterimol/B2: 3.16839	Sterimol/B3: 4.92741
Sterimol/B4: 10.1781	Sterimol/L: 18.2348

Surface and Volume Properties
Accessible surface: 675.943	Positive charged surface: 493.393	Negative charged surface: 182.55	Volume: 397.25
Hydrophobic surface: 514.812	Hydrophilic surface: 161.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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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Parent related molecule:

MMs00973890
CHEMDIV-ZINC04960047