MMsINC Database Search


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MMsINC code: MMs02695370

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₂S

SMILES:

Clc1cc(C)c(OCC(=O)NC(=S)Nc2ncccc2)cc1

InChI:

InChI=1/C15H14ClN3O2S/c1-10-8-11(16)5-6-12(10)21-9-14(20)19-15(22)18-13-4-2-3-7-17-13/h2-8H,9H2,1H3,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.885 kcal/mol

Physical Properties
Molecular Weight: 335.815 g/mol	logS: -4.84306	SlogP: 2.93542	Reactive groups: 0

Topological Properties
Globularity: 0.00404509	Sterimol/B1: 2.03106	Sterimol/B2: 2.34298	Sterimol/B3: 2.51621
Sterimol/B4: 6.71901	Sterimol/L: 19.5726

Surface and Volume Properties
Accessible surface: 571.805	Positive charged surface: 313.003	Negative charged surface: 258.801	Volume: 295
Hydrophobic surface: 441.765	Hydrophilic surface: 130.04

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.