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MMsINC code: MMs02327794

Type: Tautomer
Formula: C₂₃H₂₄Cl₂N₂S

SMILES:

ClCCN(CCN1c2c3c(ccc2Sc2cc(ccc12)C)cccc3)CCCl

InChI:

InChI=1/C23H24Cl2N2S/c1-17-6-8-20-22(16-17)28-21-9-7-18-4-2-3-5-19(18)23(21)27(20)15-14-26(12-10-24)13-11-25/h2-9,16H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.871 kcal/mol

Physical Properties
Molecular Weight: 431.431 g/mol	logS: -7.52045	SlogP: 6.53052	Reactive groups: 1

Topological Properties
Globularity: 0.21137	Sterimol/B1: 3.62412	Sterimol/B2: 5.42003	Sterimol/B3: 6.07809
Sterimol/B4: 7.49001	Sterimol/L: 15.2973

Surface and Volume Properties
Accessible surface: 678.92	Positive charged surface: 344.507	Negative charged surface: 327.839	Volume: 406
Hydrophobic surface: 503.35	Hydrophilic surface: 175.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

search links for this molecule:

Parent related molecule:

MMs02327793
NCID-ZINC01697170