MMsINC Database Search


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MMsINC code: MMs00750164

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₃S

SMILES:

Clc1ccc(NC(=S)NC(=O)CCCC)cc1C(O)=O

InChI:

InChI=1/C13H15ClN2O3S/c1-2-3-4-11(17)16-13(20)15-8-5-6-10(14)9(7-8)12(18)19/h5-7H,2-4H2,1H3,(H,18,19)(H2,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6652 kcal/mol

Physical Properties
Molecular Weight: 314.793 g/mol	logS: -4.99372	SlogP: 3.0414	Reactive groups: 0

Topological Properties
Globularity: 0.0216394	Sterimol/B1: 2.86627	Sterimol/B2: 3.35624	Sterimol/B3: 4.40276
Sterimol/B4: 5.34591	Sterimol/L: 18.23

Surface and Volume Properties
Accessible surface: 546.093	Positive charged surface: 318.33	Negative charged surface: 227.764	Volume: 271.125
Hydrophobic surface: 325.566	Hydrophilic surface: 220.527

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00750165
CHEMBRIDGE-ZINC03001736