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MMsINC code: MMs02394696

Type: Neutral
Formula: C₂₄H₃₁N₃O₃S

SMILES:

S1c2c(C(=O)c3cc([N+](=O)[O-])ccc13)c(NCCN(CCCC)CCCC)ccc2C

InChI:

InChI=1/C24H31N3O3S/c1-4-6-13-26(14-7-5-2)15-12-25-20-10-8-17(3)24-22(20)23(28)19-16-18(27(29)30)9-11-21(19)31-24/h8-11,16,25H,4-7,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.467 kcal/mol

Physical Properties
Molecular Weight: 441.596 g/mol	logS: -6.79519	SlogP: 5.91292	Reactive groups: 0

Topological Properties
Globularity: 0.0488676	Sterimol/B1: 2.41088	Sterimol/B2: 2.46545	Sterimol/B3: 5.30133
Sterimol/B4: 11.2599	Sterimol/L: 18.765

Surface and Volume Properties
Accessible surface: 772.472	Positive charged surface: 480.885	Negative charged surface: 291.587	Volume: 430.875
Hydrophobic surface: 585.859	Hydrophilic surface: 186.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02394697
NCID-ZINC04706026