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MMsINC code: MMs00528081

Type: Neutral
Formula: C₁₈H₁₈N₅S₃+

SMILES:

S1c2c(nc(nc2Sc2[nH+]ccn2C)CCC)N(c2ccccc2)C1=S

InChI:

InChI=1/C18H17N5S3/c1-3-7-13-20-15-14(16(21-13)26-17-19-10-11-22(17)2)25-18(24)23(15)12-8-5-4-6-9-12/h4-6,8-11H,3,7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4876 kcal/mol

Physical Properties
Molecular Weight: 400.575 g/mol	logS: -7.56273	SlogP: 4.62077	Reactive groups: 0

Topological Properties
Globularity: 0.0312002	Sterimol/B1: 2.05704	Sterimol/B2: 3.00893	Sterimol/B3: 3.1245
Sterimol/B4: 11.28	Sterimol/L: 17.056

Surface and Volume Properties
Accessible surface: 639.312	Positive charged surface: 402.381	Negative charged surface: 236.931	Volume: 364
Hydrophobic surface: 401.478	Hydrophilic surface: 237.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs00528082
CHEMBLOCK-ZINC01445801