MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02756013

Type: Ionized
Formula: C₂₀H₂₄ClFN₂OS+2

SMILES:

Clc1cc2CC([NH+]3CC[NH+](CC3)CCO)c3c(Sc2cc1)c(F)ccc3

InChI:

InChI=1/C20H22ClFN2OS/c21-15-4-5-19-14(12-15)13-18(16-2-1-3-17(22)20(16)26-19)24-8-6-23(7-9-24)10-11-25/h1-5,12,18,25H,6-11,13H2/p+2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.252 kcal/mol

Physical Properties
Molecular Weight: 394.942 g/mol	logS: -5.11014	SlogP: 1.09867	Reactive groups: 0

Topological Properties
Globularity: 0.116602	Sterimol/B1: 2.60409	Sterimol/B2: 2.66899	Sterimol/B3: 5.46565
Sterimol/B4: 9.66141	Sterimol/L: 16.0459

Surface and Volume Properties
Accessible surface: 620.42	Positive charged surface: 387.167	Negative charged surface: 233.254	Volume: 367.125
Hydrophobic surface: 518.437	Hydrophilic surface: 101.983

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

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

search links for this molecule:

Parent related molecule:

MMs02756012
PUBCHEM-ZINC01009335