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IFLAB-ZINC04139398

MMsINC code: MMs02021684

Type: Ionized
Formula: C₂₁H₃₁N₃OS+2

SMILES:

s1cccc1C([NH+]1CC[NH+](CC1)CC)C(NC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C21H29N3OS/c1-4-23-11-13-24(14-12-23)20(19-6-5-15-26-19)17(3)22-21(25)18-9-7-16(2)8-10-18/h5-10,15,17,20H,4,11-14H2,1-3H3,(H,22,25)/p+2/t17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.974 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.565 g/mol	logS: -4.12976	SlogP: 0.81492	Reactive groups: 0

Topological Properties
Globularity: 0.0913572	Sterimol/B1: 2.08673	Sterimol/B2: 3.46555	Sterimol/B3: 6.63222
Sterimol/B4: 7.89623	Sterimol/L: 19.42

Surface and Volume Properties
Accessible surface: 662.476	Positive charged surface: 452.199	Negative charged surface: 210.277	Volume: 393.625
Hydrophobic surface: 558.023	Hydrophilic surface: 104.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02021683
IFLAB-ZINC04139398