MMsINC Database Search


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MMsINC code: MMs01011001

Type: Ionized
Formula: C₂₁H₂₃N₄OS+

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C21H22N4OS/c1-14-4-6-15(7-5-14)17-13-25-18-9-8-16(12-19(18)27-21(25)23-17)20(26)22-10-11-24(2)3/h4-9,12-13H,10-11H2,1-3H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9632 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -5.80149	SlogP: 2.18662	Reactive groups: 0

Topological Properties
Globularity: 0.0127785	Sterimol/B1: 3.16656	Sterimol/B2: 3.46265	Sterimol/B3: 3.52445
Sterimol/B4: 6.02048	Sterimol/L: 23.0196

Surface and Volume Properties
Accessible surface: 684.24	Positive charged surface: 441.9	Negative charged surface: 242.34	Volume: 375.5
Hydrophobic surface: 544.07	Hydrophilic surface: 140.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs01011000
CHEMDIV-ZINC06748643