MMsINC Database Search


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MMsINC code: MMs03076457

Type: Ionized
Formula: C₂₁H₂₁N₄S+

SMILES:

s1c2c(nc1)c(c1nc3c(c4C=CN(c2c14)C)cccc3)CC[NH+](C)C

InChI:

InChI=1/C21H20N4S/c1-24(2)10-8-15-18-17-14(13-6-4-5-7-16(13)23-18)9-11-25(3)20(17)21-19(15)22-12-26-21/h4-7,9,11-12H,8,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9772 kcal/mol

Physical Properties
Molecular Weight: 361.493 g/mol	logS: -4.73612	SlogP: 3.10517	Reactive groups: 0

Topological Properties
Globularity: 0.0602114	Sterimol/B1: 3.31569	Sterimol/B2: 3.51093	Sterimol/B3: 4.75044
Sterimol/B4: 9.76392	Sterimol/L: 14.564

Surface and Volume Properties
Accessible surface: 580.932	Positive charged surface: 425.596	Negative charged surface: 145.249	Volume: 353.625
Hydrophobic surface: 466.677	Hydrophilic surface: 114.255

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03076456
PUBCHEM-ZINC03796844