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KEYORGANICS-ZINC01395268

MMsINC code: MMs02102650

Type: Ionized
Formula: C₂₀H₂₅N₄O₂S+

SMILES:

S(C)c1ccccc1N1CC[NH+](CC1)CCC1Oc2cccnc2NC1=O

InChI:

InChI=1/C20H24N4O2S/c1-27-18-7-3-2-5-15(18)24-13-11-23(12-14-24)10-8-17-20(25)22-19-16(26-17)6-4-9-21-19/h2-7,9,17H,8,10-14H2,1H3,(H,21,22,25)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.012 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.512 g/mol	logS: -3.80657	SlogP: 1.2982	Reactive groups: 0

Topological Properties
Globularity: 0.0671016	Sterimol/B1: 2.22409	Sterimol/B2: 2.8209	Sterimol/B3: 4.59339
Sterimol/B4: 8.14669	Sterimol/L: 18.0277

Surface and Volume Properties
Accessible surface: 649.293	Positive charged surface: 453.541	Negative charged surface: 195.751	Volume: 375.125
Hydrophobic surface: 491.786	Hydrophilic surface: 157.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02102649
KEYORGANICS-ZINC01395268