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MMsINC code: MMs02264056

Type: Neutral
Formula: C₂₄H₃₂N₄S₂+2

SMILES:

S(CC[NH+](C)C)c1cc(ccc1)-c1ncnc(c1)-c1cc(SCC[NH+](C)C)ccc1

InChI:

InChI=1/C24H30N4S2/c1-27(2)11-13-29-21-9-5-7-19(15-21)23-17-24(26-18-25-23)20-8-6-10-22(16-20)30-14-12-28(3)4/h5-10,15-18H,11-14H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9327 kcal/mol

Physical Properties
Molecular Weight: 440.68 g/mol	logS: -6.8679	SlogP: 2.2838	Reactive groups: 0

Topological Properties
Globularity: 0.0156067	Sterimol/B1: 3.28362	Sterimol/B2: 3.29408	Sterimol/B3: 4.00776
Sterimol/B4: 6.24358	Sterimol/L: 26.9012

Surface and Volume Properties
Accessible surface: 821.296	Positive charged surface: 602.606	Negative charged surface: 209.184	Volume: 458.625
Hydrophobic surface: 577.799	Hydrophilic surface: 243.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02264057
NCID-ZINC01614120