MMsINC Database Search


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MMsINC code: MMs01545146

Type: Neutral
Formula: C₁₅H₁₄ClN₅O₂S

SMILES:

Clc1ccc(nc1)NC(=O)CSc1nnc(n1CC)-c1occc1

InChI:

InChI=1/C15H14ClN5O2S/c1-2-21-14(11-4-3-7-23-11)19-20-15(21)24-9-13(22)18-12-6-5-10(16)8-17-12/h3-8H,2,9H2,1H3,(H,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.567 kcal/mol

Physical Properties
Molecular Weight: 363.829 g/mol	logS: -5.86469	SlogP: 3.6036	Reactive groups: 0

Topological Properties
Globularity: 0.0110202	Sterimol/B1: 2.07524	Sterimol/B2: 2.51547	Sterimol/B3: 3.38221
Sterimol/B4: 6.80209	Sterimol/L: 20.7062

Surface and Volume Properties
Accessible surface: 604.842	Positive charged surface: 324.528	Negative charged surface: 280.314	Volume: 313.375
Hydrophobic surface: 455.84	Hydrophilic surface: 149.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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.