MMsINC Database Search


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MMsINC code: MMs00621181

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂S

SMILES:

Clc1cc(NC(=S)NC(=O)\C=C\c2occc2)ccc1C

InChI:

InChI=1/C15H13ClN2O2S/c1-10-4-5-11(9-13(10)16)17-15(21)18-14(19)7-6-12-3-2-8-20-12/h2-9H,1H3,(H2,17,18,19,21)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2939 kcal/mol

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

Topological Properties
Globularity: 0.0118888	Sterimol/B1: 2.78931	Sterimol/B2: 2.95565	Sterimol/B3: 3.16426
Sterimol/B4: 4.78417	Sterimol/L: 19.136

Surface and Volume Properties
Accessible surface: 560.048	Positive charged surface: 259.171	Negative charged surface: 300.877	Volume: 282.625
Hydrophobic surface: 436.912	Hydrophilic surface: 123.136

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.