MMsINC Database Search


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MMsINC code: MMs01561405

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)CSC1CCCC1

InChI:

InChI=1/C14H17ClN2O2S/c15-11-7-5-10(6-8-11)14(19)17-16-13(18)9-20-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8285 kcal/mol

Physical Properties
Molecular Weight: 312.821 g/mol	logS: -4.49759	SlogP: 2.7768	Reactive groups: 0

Topological Properties
Globularity: 0.0178448	Sterimol/B1: 2.62684	Sterimol/B2: 3.01991	Sterimol/B3: 3.21801
Sterimol/B4: 5.26807	Sterimol/L: 19.8542

Surface and Volume Properties
Accessible surface: 558.229	Positive charged surface: 306.396	Negative charged surface: 251.834	Volume: 284.875
Hydrophobic surface: 431.4	Hydrophilic surface: 126.829

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.