MMsINC Database Search


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MMsINC code: MMs02031446

Type: Ionized
Formula: C₁₉H₂₇N₄O₂S+

SMILES:

S(=O)(=O)(NCC(N1CC[NH+](CC1)CC)c1cccnc1)c1ccccc1

InChI:

InChI=1/C19H26N4O2S/c1-2-22-11-13-23(14-12-22)19(17-7-6-10-20-15-17)16-21-26(24,25)18-8-4-3-5-9-18/h3-10,15,19,21H,2,11-14,16H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4319 kcal/mol

Physical Properties
Molecular Weight: 375.517 g/mol	logS: -1.98006	SlogP: 0.4171	Reactive groups: 0

Topological Properties
Globularity: 0.0947784	Sterimol/B1: 3.1588	Sterimol/B2: 3.23809	Sterimol/B3: 4.01712
Sterimol/B4: 10.2636	Sterimol/L: 15.5426

Surface and Volume Properties
Accessible surface: 645.711	Positive charged surface: 451.024	Negative charged surface: 194.686	Volume: 369.125
Hydrophobic surface: 510.397	Hydrophilic surface: 135.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02031445
IFLAB-ZINC04251665