MMsINC Database Search


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MMsINC code: MMs01060270

Type: Neutral
Formula: C₂₁H₁₇ClN₂OS

SMILES:

Clc1ccc(cc1)CCNC(=O)c1sc(-n2c3c(cccc3)cc2)cc1

InChI:

InChI=1/C21H17ClN2OS/c22-17-7-5-15(6-8-17)11-13-23-21(25)19-9-10-20(26-19)24-14-12-16-3-1-2-4-18(16)24/h1-10,12,14H,11,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3184 kcal/mol

Physical Properties
Molecular Weight: 380.899 g/mol	logS: -6.22037	SlogP: 5.31787	Reactive groups: 0

Topological Properties
Globularity: 0.0357702	Sterimol/B1: 2.38817	Sterimol/B2: 3.15146	Sterimol/B3: 3.70472
Sterimol/B4: 7.67968	Sterimol/L: 20.9632

Surface and Volume Properties
Accessible surface: 657.998	Positive charged surface: 300.958	Negative charged surface: 351.196	Volume: 354
Hydrophobic surface: 592.571	Hydrophilic surface: 65.427

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

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Ions/Tautomers related molecules: no related molecules available.