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MMsINC code: MMs00311947

Type: Ionized
Formula: C₁₈H₂₅N₄O₃S+

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCC[NH+](C)C)NC

InChI:

InChI=1/C18H24N4O3S/c1-19-18(26)22(6-4-5-21(2)3)10-13-7-12-8-15-16(25-11-24-15)9-14(12)20-17(13)23/h7-9H,4-6,10-11H2,1-3H3,(H,19,26)(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1549 kcal/mol

Physical Properties
Molecular Weight: 377.489 g/mol	logS: -3.61653	SlogP: 0.0917	Reactive groups: 0

Topological Properties
Globularity: 0.141817	Sterimol/B1: 2.23453	Sterimol/B2: 2.7017	Sterimol/B3: 5.67168
Sterimol/B4: 10.5168	Sterimol/L: 15.8248

Surface and Volume Properties
Accessible surface: 631.569	Positive charged surface: 481.613	Negative charged surface: 149.956	Volume: 361.125
Hydrophobic surface: 408.575	Hydrophilic surface: 222.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00311946
ASINEX-ZINC04160486