MMsINC Database Search


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

MMsINC code: MMs01425569

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂S

SMILES:

Clc1cc2N=C(SCC(=O)NCC(C)C)N(C(=O)c2cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H22ClN3O2S/c1-13(2)11-23-19(26)12-28-21-24-18-10-15(22)6-9-17(18)20(27)25(21)16-7-4-14(3)5-8-16/h4-10,13H,11-12H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4241 kcal/mol

Physical Properties
Molecular Weight: 415.945 g/mol	logS: -7.06869	SlogP: 4.80172	Reactive groups: 0

Topological Properties
Globularity: 0.0424186	Sterimol/B1: 2.12145	Sterimol/B2: 3.58447	Sterimol/B3: 3.70216
Sterimol/B4: 14.0918	Sterimol/L: 16.4297

Surface and Volume Properties
Accessible surface: 707.908	Positive charged surface: 407.713	Negative charged surface: 300.196	Volume: 385.75
Hydrophobic surface: 568.687	Hydrophilic surface: 139.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.