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MMsINC code: MMs02308503

Type: Tautomer
Formula: C₂₁H₂₇Cl₂N₃S+2

SMILES:

Clc1cc2Sc3c(N(c2cc1)CCC[NH+]1CC[NH+](CC1)CCCl)cccc3

InChI:

InChI=1/C21H25Cl2N3S/c22-8-11-25-14-12-24(13-15-25)9-3-10-26-18-4-1-2-5-20(18)27-21-16-17(23)6-7-19(21)26/h1-2,4-7,16H,3,8-15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.933 kcal/mol

Physical Properties
Molecular Weight: 424.44 g/mol	logS: -5.33738	SlogP: 2.355	Reactive groups: 1

Topological Properties
Globularity: 0.0778078	Sterimol/B1: 2.9093	Sterimol/B2: 3.29107	Sterimol/B3: 4.62631
Sterimol/B4: 10.4243	Sterimol/L: 18.4619

Surface and Volume Properties
Accessible surface: 689.849	Positive charged surface: 409.651	Negative charged surface: 280.197	Volume: 403
Hydrophobic surface: 531.541	Hydrophilic surface: 158.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs02308502
NCID-ZINC01672452