MMsINC Database Search


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MMsINC code: MMs00621200

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂S

SMILES:

Clc1cccc(NC(=S)NC(=O)\C=C\c2occc2)c1C

InChI:

InChI=1/C15H13ClN2O2S/c1-10-12(16)5-2-6-13(10)17-15(21)18-14(19)8-7-11-4-3-9-20-11/h2-9H,1H3,(H2,17,18,19,21)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4024 kcal/mol

Physical Properties
Molecular Weight: 320.8 g/mol	logS: -5.97051	SlogP: 3.76782	Reactive groups: 0

Topological Properties
Globularity: 0.017141	Sterimol/B1: 2.09173	Sterimol/B2: 2.64956	Sterimol/B3: 3.1713
Sterimol/B4: 6.59765	Sterimol/L: 18.6064

Surface and Volume Properties
Accessible surface: 549.891	Positive charged surface: 250.809	Negative charged surface: 299.083	Volume: 284
Hydrophobic surface: 435.535	Hydrophilic surface: 114.356

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.