MMsINC Database Search


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MMsINC code: MMs02077382

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(CC1)c1sc2cc(OCC)ccc2n1

InChI:

InChI=1/C20H20ClN3O2S/c1-2-26-16-7-8-17-18(13-16)27-20(22-17)24-11-9-23(10-12-24)19(25)14-3-5-15(21)6-4-14/h3-8,13H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.754 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -5.69434	SlogP: 4.3108	Reactive groups: 0

Topological Properties
Globularity: 0.0424779	Sterimol/B1: 3.7955	Sterimol/B2: 4.13561	Sterimol/B3: 4.15959
Sterimol/B4: 5.82806	Sterimol/L: 21.47

Surface and Volume Properties
Accessible surface: 661.713	Positive charged surface: 384.394	Negative charged surface: 277.319	Volume: 361.125
Hydrophobic surface: 566.676	Hydrophilic surface: 95.037

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.