MMsINC Database Search


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MMsINC code: MMs01143777

Type: Neutral
Formula: C₂₀H₂₁Cl₂NOS

SMILES:

Clc1c(cccc1Cl)C1SCCN1C(=O)c1ccc(cc1)CCCC

InChI:

InChI=1/C20H21Cl2NOS/c1-2-3-5-14-8-10-15(11-9-14)19(24)23-12-13-25-20(23)16-6-4-7-17(21)18(16)22/h4,6-11,20H,2-3,5,12-13H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1019 kcal/mol

Physical Properties
Molecular Weight: 394.366 g/mol	logS: -7.70253	SlogP: 6.31927	Reactive groups: 0

Topological Properties
Globularity: 0.0821713	Sterimol/B1: 3.02045	Sterimol/B2: 3.74869	Sterimol/B3: 4.96182
Sterimol/B4: 7.18632	Sterimol/L: 18.4046

Surface and Volume Properties
Accessible surface: 643.51	Positive charged surface: 338.739	Negative charged surface: 304.771	Volume: 363.25
Hydrophobic surface: 557.278	Hydrophilic surface: 86.232

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

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

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Ions/Tautomers related molecules: no related molecules available.