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MMsINC code: MMs00311934

Type: Ionized
Formula: C₁₈H₂₅N₄O₃S+

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CC[NH+](C)C)NCC

InChI:

InChI=1/C18H24N4O3S/c1-4-19-18(26)22(6-5-21(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)=29.2066 kcal/mol

Physical Properties
Molecular Weight: 377.489 g/mol	logS: -3.74197	SlogP: 0.0917	Reactive groups: 0

Topological Properties
Globularity: 0.0947763	Sterimol/B1: 2.23433	Sterimol/B2: 3.87234	Sterimol/B3: 4.13417
Sterimol/B4: 9.87885	Sterimol/L: 15.7226

Surface and Volume Properties
Accessible surface: 609.269	Positive charged surface: 453.027	Negative charged surface: 156.242	Volume: 360.625
Hydrophobic surface: 394.632	Hydrophilic surface: 214.637

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:

MMs00311933
ASINEX-ZINC04160477