MMsINC Database Search


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MMsINC code: MMs02572398

Type: Neutral
Formula: C₁₇H₁₈ClNOS

SMILES:

Clc1ccc(NC(=O)CSCCCc2ccccc2)cc1

InChI:

InChI=1/C17H18ClNOS/c18-15-8-10-16(11-9-15)19-17(20)13-21-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8261 kcal/mol

Physical Properties
Molecular Weight: 319.856 g/mol	logS: -5.34428	SlogP: 4.64447	Reactive groups: 0

Topological Properties
Globularity: 0.0321166	Sterimol/B1: 3.20315	Sterimol/B2: 3.49501	Sterimol/B3: 3.98802
Sterimol/B4: 4.6289	Sterimol/L: 20.8777

Surface and Volume Properties
Accessible surface: 603.812	Positive charged surface: 323.754	Negative charged surface: 280.058	Volume: 305
Hydrophobic surface: 528.201	Hydrophilic surface: 75.611

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.