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PUBCHEM-ZINC06193308

MMsINC code: MMs03593528

Type: Ionized
Formula: C₂₅H₃₉N₄O₃S+

SMILES:

S=C(NC1CCCCC1)N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CC[NH+](CC)CC

InChI:

InChI=1/C25H38N4O3S/c1-5-28(6-2)12-13-29(25(33)26-20-10-8-7-9-11-20)17-19-14-18-15-22(31-3)23(32-4)16-21(18)27-24(19)30/h14-16,20H,5-13,17H2,1-4H3,(H,26,33)(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8056 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 475.678 g/mol	logS: -5.68598	SlogP: 2.4732	Reactive groups: 0

Topological Properties
Globularity: 0.11598	Sterimol/B1: 2.23647	Sterimol/B2: 3.86544	Sterimol/B3: 6.38435
Sterimol/B4: 11.7443	Sterimol/L: 17.2227

Surface and Volume Properties
Accessible surface: 819.73	Positive charged surface: 624.2	Negative charged surface: 195.531	Volume: 484.25
Hydrophobic surface: 631.371	Hydrophilic surface: 188.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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: 0

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Parent related molecule:

MMs03593527
PUBCHEM-ZINC06193308