MMsINC Database Search


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MMsINC code: MMs02131668

Type: Neutral
Formula: C₁₆H₁₅ClN₂OS

SMILES:

Clc1ccc(cc1)CCN1C(SCC1=O)c1cccnc1

InChI:

InChI=1/C16H15ClN2OS/c17-14-5-3-12(4-6-14)7-9-19-15(20)11-21-16(19)13-2-1-8-18-10-13/h1-6,8,10,16H,7,9,11H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9766 kcal/mol

Physical Properties
Molecular Weight: 318.828 g/mol	logS: -3.75199	SlogP: 3.64717	Reactive groups: 0

Topological Properties
Globularity: 0.112172	Sterimol/B1: 2.60909	Sterimol/B2: 3.11207	Sterimol/B3: 3.90337
Sterimol/B4: 8.33495	Sterimol/L: 14.3089

Surface and Volume Properties
Accessible surface: 534.592	Positive charged surface: 284.126	Negative charged surface: 250.466	Volume: 288.75
Hydrophobic surface: 444.839	Hydrophilic surface: 89.753

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.