MMsINC Database Search


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MMsINC code: MMs01217198

Type: Ionized
Formula: C₂₂H₃₂N₅O₂S+

SMILES:

S(Cc1oc(cc1)C(=O)N1CCCC1)c1nc(cc(n1)N1CC[NH+](CC1)CC)CC

InChI:

InChI=1/C22H31N5O2S/c1-3-17-15-20(26-13-11-25(4-2)12-14-26)24-22(23-17)30-16-18-7-8-19(29-18)21(28)27-9-5-6-10-27/h7-8,15H,3-6,9-14,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3508 kcal/mol

Physical Properties
Molecular Weight: 430.597 g/mol	logS: -5.27917	SlogP: 2.15147	Reactive groups: 0

Topological Properties
Globularity: 0.092205	Sterimol/B1: 2.54082	Sterimol/B2: 4.35827	Sterimol/B3: 5.54648
Sterimol/B4: 9.11965	Sterimol/L: 20.6741

Surface and Volume Properties
Accessible surface: 775.576	Positive charged surface: 587.446	Negative charged surface: 188.13	Volume: 426.5
Hydrophobic surface: 595.591	Hydrophilic surface: 179.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01217197
COMGENEX-ZINC06868822