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CHEMDIV-ZINC06875308

MMsINC code: MMs01050729

Type: Ionized
Formula: C₂₀H₃₁N₄O₄S+

SMILES:

S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCCN1CC[NH+](CC1)C)C

InChI:

InChI=1/C20H30N4O4S/c1-22-10-12-23(13-11-22)9-8-21-19(25)18(7-14-29(2,27)28)24-15-16-5-3-4-6-17(16)20(24)26/h3-6,18H,7-15H2,1-2H3,(H,21,25)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.235 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.558 g/mol	logS: -1.95316	SlogP: -1.3414	Reactive groups: 0

Topological Properties
Globularity: 0.0822279	Sterimol/B1: 3.462	Sterimol/B2: 5.08444	Sterimol/B3: 5.31509
Sterimol/B4: 8.23528	Sterimol/L: 18.2581

Surface and Volume Properties
Accessible surface: 726.569	Positive charged surface: 517.416	Negative charged surface: 209.152	Volume: 403.375
Hydrophobic surface: 544.049	Hydrophilic surface: 182.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01050728
CHEMDIV-ZINC06875308