MMsINC Database Search


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MMsINC code: MMs03119800

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(=O)C)C1CC1

InChI:

InChI=1/C20H21ClN2O2S/c1-13(24)23(16-6-7-16)12-19(25)22-10-8-18-17(9-11-26-18)20(22)14-2-4-15(21)5-3-14/h2-5,9,11,16,20H,6-8,10,12H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.563 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -4.54407	SlogP: 3.98197	Reactive groups: 0

Topological Properties
Globularity: 0.226365	Sterimol/B1: 2.43049	Sterimol/B2: 5.9343	Sterimol/B3: 6.03825
Sterimol/B4: 6.79366	Sterimol/L: 14.2304

Surface and Volume Properties
Accessible surface: 598.669	Positive charged surface: 325.376	Negative charged surface: 273.293	Volume: 358.25
Hydrophobic surface: 526.166	Hydrophilic surface: 72.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.